N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C95H142N28O8S4 — CID 158398360

IUPACN-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)(OC(C)(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C4CCCC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(CC)C3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H31N7O2S.C25H33N7O2S.C23H29N7O2S.C22H27N7O2S.11H2/c1-3-23(33)26-18-8-10-19(11-9-18)35-24-28-20(27-21-12-16(2)30-31-21)13-22(29-24)32-14-25(34,15-32)17-6-4-5-7-17;1-7-22(33)26-17-8-10-18(11-9-17)35-23-28-19(27-20-12-16(2)30-31-20)13-21(29-23)32-14-25(6,15-32)34-24(3,4)5;1-5-21(31)24-16-6-8-17(9-7-16)33-22-26-18(25-19-10-15(4)28-29-19)11-20(27-22)30-12-23(32,13-30)14(2)3;1-4-20(30)23-15-6-8-16(9-7-15)32-21-25-17(24-18-10-14(3)27-28-18)11-19(26-21)29-12-22(31,5-2)13-29;;;;;;;;;;;/h8-13,17,34H,3-7,14-15H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);8-13H,7,14-15H2,1-6H3,(H,26,33)(H2,27,28,29,30,31);6-11,14,32H,5,12-13H2,1-4H3,(H,24,31)(H2,25,26,27,28,29);6-11,31H,4-5,12-13H2,1-3H3,(H,23,30)(H2,24,25,26,27,28);11*1H
InChIKeyGXUJRFCSHUAMQG-UHFFFAOYSA-N
MW1932.64 g/mol
LogP20.01
Rot. Bonds32

About N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 158398360) has the molecular formula C95H142N28O8S4 and a molecular weight of 1932.64 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
PubChem CID158398360
Molecular FormulaC95H142N28O8S4
Molecular Weight1932.64 g/mol
Exact Mass1931.04
IUPAC NameN-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)(OC(C)(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C4CCCC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(CC)C3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H31N7O2S.C25H33N7O2S.C23H29N7O2S.C22H27N7O2S.11H2/c1-3-23(33)26-18-8-10-19(11-9-18)35-24-28-20(27-21-12-16(2)30-31-21)13-22(29-24)32-14-25(34,15-32)17-6-4-5-7-17;1-7-22(33)26-17-8-10-18(11-9-17)35-23-28-19(27-20-12-16(2)30-31-20)13-21(29-23)32-14-25(6,15-32)34-24(3,4)5;1-5-21(31)24-16-6-8-17(9-7-16)33-22-26-18(25-19-10-15(4)28-29-19)11-20(27-22)30-12-23(32,13-30)14(2)3;1-4-20(30)23-15-6-8-16(9-7-15)32-21-25-17(24-18-10-14(3)27-28-18)11-19(26-21)29-12-22(31,5-2)13-29;;;;;;;;;;;/h8-13,17,34H,3-7,14-15H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);8-13H,7,14-15H2,1-6H3,(H,26,33)(H2,27,28,29,30,31);6-11,14,32H,5,12-13H2,1-4H3,(H,24,31)(H2,25,26,27,28,29);6-11,31H,4-5,12-13H2,1-3H3,(H,23,30)(H2,24,25,26,27,28);11*1H
InChIKeyGXUJRFCSHUAMQG-UHFFFAOYSA-N
XLogP20.01
TPSA465.24 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001932.64
LogP ≤ 520.01
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Analyze N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?
The IUPAC name of N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 158398360) is N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.
What is the SMILES notation for N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)(OC(C)(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C4CCCC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(CC)C3)n2)cc1.[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-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?
The InChIKey is GXUJRFCSHUAMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S.C25H33N7O2S.C23H29N7O2S.C22H27N7O2S.11H2/c1-3-23(33)26-18-8-10-19(11-9-18)35-24-28-20(27-21-12-16(2)30-31-21)13-22(29-24)32-14-25(34,15-32)17-6-4-5-7-17;1-7-22(33)26-17-8-10-18(11-9-17)35-23-28-19(27-20-12-16(2)30-31-20)13-21(29-23)32-14-25(6,15-32)34-24(3,4)5;1-5-21(31)24-16-6-8-17(9-7-16)33-22-26-18(25-19-10-15(4)28-29-19)11-20(27-22)30-12-23(32,13-30)14(2)3;1-4-20(30)23-15-6-8-16(9-7-15)32-21-25-17(24-18-10-14(3)27-28-18)11-19(26-21)29-12-22(31,5-2)13-29;;;;;;;;;;;/h8-13,17,34H,3-7,14-15H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);8-13H,7,14-15H2,1-6H3,(H,26,33)(H2,27,28,29,30,31);6-11,14,32H,5,12-13H2,1-4H3,(H,24,31)(H2,25,26,27,28,29);6-11,31H,4-5,12-13H2,1-3H3,(H,23,30)(H2,24,25,26,27,28);11*1H.
What are the key properties of N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?
N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1932.64 g/mol, XLogP of 20.01, 32 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopentyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 158398360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).