N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

C99H142N28O8S4 — CID 158129725

IUPACN-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)CC)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C4CCCCC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CC(O)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H33N7O2S.C25H29N7O2S.C24H27N7O2S.C24H31N7O2S.11H2/c1-3-24(34)27-19-9-11-20(12-10-19)36-25-29-21(28-22-13-17(2)31-32-22)14-23(30-25)33-15-26(35,16-33)18-7-5-4-6-8-18;1-2-23(33)26-17-7-9-18(10-8-17)35-24-28-20(27-21-11-19(30-31-21)15-3-4-15)12-22(29-24)32-13-25(34,14-32)16-5-6-16;1-14-10-20(30-29-14)26-19-11-21(31-12-24(33,13-31)16-4-5-16)28-23(27-19)34-18-8-6-17(7-9-18)25-22(32)15-2-3-15;1-5-15(3)24(33)13-31(14-24)21-12-19(26-20-11-16(4)29-30-20)27-23(28-21)34-18-9-7-17(8-10-18)25-22(32)6-2;;;;;;;;;;;/h9-14,18,35H,3-8,15-16H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);7-12,15-16,34H,2-6,13-14H2,1H3,(H,26,33)(H2,27,28,29,30,31);6-11,15-16,33H,2-5,12-13H2,1H3,(H,25,32)(H2,26,27,28,29,30);7-12,15,33H,5-6,13-14H2,1-4H3,(H,25,32)(H2,26,27,28,29,30);11*1H
InChIKeyFSPUVBCPPWSDPI-UHFFFAOYSA-N
MW1980.68 g/mol
LogP19.93
Rot. Bonds34

About N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 158129725) has the molecular formula C99H142N28O8S4 and a molecular weight of 1980.68 g/mol. Its IUPAC name is N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
PubChem CID158129725
Molecular FormulaC99H142N28O8S4
Molecular Weight1980.68 g/mol
Exact Mass1979.04
IUPAC NameN-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)CC)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C4CCCCC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CC(O)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H33N7O2S.C25H29N7O2S.C24H27N7O2S.C24H31N7O2S.11H2/c1-3-24(34)27-19-9-11-20(12-10-19)36-25-29-21(28-22-13-17(2)31-32-22)14-23(30-25)33-15-26(35,16-33)18-7-5-4-6-8-18;1-2-23(33)26-17-7-9-18(10-8-17)35-24-28-20(27-21-11-19(30-31-21)15-3-4-15)12-22(29-24)32-13-25(34,14-32)16-5-6-16;1-14-10-20(30-29-14)26-19-11-21(31-12-24(33,13-31)16-4-5-16)28-23(27-19)34-18-8-6-17(7-9-18)25-22(32)15-2-3-15;1-5-15(3)24(33)13-31(14-24)21-12-19(26-20-11-16(4)29-30-20)27-23(28-21)34-18-9-7-17(8-10-18)25-22(32)6-2;;;;;;;;;;;/h9-14,18,35H,3-8,15-16H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);7-12,15-16,34H,2-6,13-14H2,1H3,(H,26,33)(H2,27,28,29,30,31);6-11,15-16,33H,2-5,12-13H2,1H3,(H,25,32)(H2,26,27,28,29,30);7-12,15,33H,5-6,13-14H2,1-4H3,(H,25,32)(H2,26,27,28,29,30);11*1H
InChIKeyFSPUVBCPPWSDPI-UHFFFAOYSA-N
XLogP19.93
TPSA476.24 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001980.68
LogP ≤ 519.93
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Analyze N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The IUPAC name of N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (CID 158129725) is N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)CC)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C4CCCCC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CC(O)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The InChIKey is FSPUVBCPPWSDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2S.C25H29N7O2S.C24H27N7O2S.C24H31N7O2S.11H2/c1-3-24(34)27-19-9-11-20(12-10-19)36-25-29-21(28-22-13-17(2)31-32-22)14-23(30-25)33-15-26(35,16-33)18-7-5-4-6-8-18;1-2-23(33)26-17-7-9-18(10-8-17)35-24-28-20(27-21-11-19(30-31-21)15-3-4-15)12-22(29-24)32-13-25(34,14-32)16-5-6-16;1-14-10-20(30-29-14)26-19-11-21(31-12-24(33,13-31)16-4-5-16)28-23(27-19)34-18-8-6-17(7-9-18)25-22(32)15-2-3-15;1-5-15(3)24(33)13-31(14-24)21-12-19(26-20-11-16(4)29-30-20)27-23(28-21)34-18-9-7-17(8-10-18)25-22(32)6-2;;;;;;;;;;;/h9-14,18,35H,3-8,15-16H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);7-12,15-16,34H,2-6,13-14H2,1H3,(H,26,33)(H2,27,28,29,30,31);6-11,15-16,33H,2-5,12-13H2,1H3,(H,25,32)(H2,26,27,28,29,30);7-12,15,33H,5-6,13-14H2,1-4H3,(H,25,32)(H2,26,27,28,29,30);11*1H.
What are the key properties of N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 1980.68 g/mol, XLogP of 19.93, 34 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 158129725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).