N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C97H132F3N27O8S4 — CID 159771701

IUPACN-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-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(C3CC(O)(c4ccccc4C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)(OC(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(F)(F)F)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC4(C3)OCC4(C)C)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H30N6O2S.C24H29N7O2S.C24H31N7O2S.C21H22F3N7O2S.10H2/c1-4-26(35)29-20-9-11-21(12-10-20)37-27-30-23(14-24(32-27)31-25-13-18(3)33-34-25)19-15-28(36,16-19)22-8-6-5-7-17(22)2;1-5-21(32)25-16-6-8-17(9-7-16)34-22-27-18(26-19-10-15(2)29-30-19)11-20(28-22)31-12-24(13-31)23(3,4)14-33-24;1-6-22(32)25-17-7-9-18(10-8-17)34-23-27-19(26-20-11-16(4)29-30-20)12-21(28-23)31-13-24(5,14-31)33-15(2)3;1-3-18(32)25-13-4-6-14(7-5-13)34-19-27-15(26-16-8-12(2)29-30-16)9-17(28-19)31-10-20(33,11-31)21(22,23)24;;;;;;;;;;/h5-14,19,36H,4,15-16H2,1-3H3,(H,29,35)(H2,30,31,32,33,34);6-11H,5,12-14H2,1-4H3,(H,25,32)(H2,26,27,28,29,30);7-12,15H,6,13-14H2,1-5H3,(H,25,32)(H2,26,27,28,29,30);4-9,33H,3,10-11H2,1-2H3,(H,25,32)(H2,26,27,28,29,30);10*1H
InChIKeyNGEQKNXOYRJTHY-UHFFFAOYSA-N
MW1989.57 g/mol
LogP21.27
Rot. Bonds31

About N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 159771701) has the molecular formula C97H132F3N27O8S4 and a molecular weight of 1989.57 g/mol. Its IUPAC name is N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
PubChem CID159771701
Molecular FormulaC97H132F3N27O8S4
Molecular Weight1989.57 g/mol
Exact Mass1987.96
IUPAC NameN-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-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(C3CC(O)(c4ccccc4C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)(OC(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(F)(F)F)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC4(C3)OCC4(C)C)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H30N6O2S.C24H29N7O2S.C24H31N7O2S.C21H22F3N7O2S.10H2/c1-4-26(35)29-20-9-11-21(12-10-20)37-27-30-23(14-24(32-27)31-25-13-18(3)33-34-25)19-15-28(36,16-19)22-8-6-5-7-17(22)2;1-5-21(32)25-16-6-8-17(9-7-16)34-22-27-18(26-19-10-15(2)29-30-19)11-20(28-22)31-12-24(13-31)23(3,4)14-33-24;1-6-22(32)25-17-7-9-18(10-8-17)34-23-27-19(26-20-11-16(4)29-30-20)12-21(28-23)31-13-24(5,14-31)33-15(2)3;1-3-18(32)25-13-4-6-14(7-5-13)34-19-27-15(26-16-8-12(2)29-30-16)9-17(28-19)31-10-20(33,11-31)21(22,23)24;;;;;;;;;;/h5-14,19,36H,4,15-16H2,1-3H3,(H,29,35)(H2,30,31,32,33,34);6-11H,5,12-14H2,1-4H3,(H,25,32)(H2,26,27,28,29,30);7-12,15H,6,13-14H2,1-5H3,(H,25,32)(H2,26,27,28,29,30);4-9,33H,3,10-11H2,1-2H3,(H,25,32)(H2,26,27,28,29,30);10*1H
InChIKeyNGEQKNXOYRJTHY-UHFFFAOYSA-N
XLogP21.27
TPSA451.00 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001989.57
LogP ≤ 521.27
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

Analyze N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-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-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?
The IUPAC name of N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 159771701) is N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-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-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-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(C3CC(O)(c4ccccc4C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)(OC(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(F)(F)F)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC4(C3)OCC4(C)C)n2)cc1.[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-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?
The InChIKey is NGEQKNXOYRJTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S.C24H29N7O2S.C24H31N7O2S.C21H22F3N7O2S.10H2/c1-4-26(35)29-20-9-11-21(12-10-20)37-27-30-23(14-24(32-27)31-25-13-18(3)33-34-25)19-15-28(36,16-19)22-8-6-5-7-17(22)2;1-5-21(32)25-16-6-8-17(9-7-16)34-22-27-18(26-19-10-15(2)29-30-19)11-20(28-22)31-12-24(13-31)23(3,4)14-33-24;1-6-22(32)25-17-7-9-18(10-8-17)34-23-27-19(26-20-11-16(4)29-30-20)12-21(28-23)31-13-24(5,14-31)33-15(2)3;1-3-18(32)25-13-4-6-14(7-5-13)34-19-27-15(26-16-8-12(2)29-30-16)9-17(28-19)31-10-20(33,11-31)21(22,23)24;;;;;;;;;;/h5-14,19,36H,4,15-16H2,1-3H3,(H,29,35)(H2,30,31,32,33,34);6-11H,5,12-14H2,1-4H3,(H,25,32)(H2,26,27,28,29,30);7-12,15H,6,13-14H2,1-5H3,(H,25,32)(H2,26,27,28,29,30);4-9,33H,3,10-11H2,1-2H3,(H,25,32)(H2,26,27,28,29,30);10*1H.
What are the key properties of N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?
N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1989.57 g/mol, XLogP of 21.27, 31 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(2-methylphenyl)cyclobutyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-methyl-3-propan-2-yloxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 159771701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).