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)azetidin-1-yl]-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;molecular hydrogen

C72H96F3N21O6S3 — CID 161041167

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)azetidin-1-yl]-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;molecular hydrogen
SMILESCCC(=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(N3CC(O)(c4ccccc4C)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]
InChIInChI=1S/C27H29N7O2S.C24H29N7O2S.C21H22F3N7O2S.8H2/c1-4-25(35)28-19-9-11-20(12-10-19)37-26-30-22(29-23-13-18(3)32-33-23)14-24(31-26)34-15-27(36,16-34)21-8-6-5-7-17(21)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;1-3-18(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;;;;;;;;/h5-14,36H,4,15-16H2,1-3H3,(H,28,35)(H2,29,30,31,32,33);6-11H,5,12-14H2,1-4H3,(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);8*1H
InChIKeyUAXBFQWSHYYFTQ-UHFFFAOYSA-N
MW1504.90 g/mol
LogP14.97
Rot. Bonds22

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)azetidin-1-yl]-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;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)azetidin-1-yl]-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;molecular hydrogen (PubChem CID 161041167) has the molecular formula C72H96F3N21O6S3 and a molecular weight of 1504.90 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)azetidin-1-yl]-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;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)azetidin-1-yl]-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;molecular hydrogen
PubChem CID161041167
Molecular FormulaC72H96F3N21O6S3
Molecular Weight1504.90 g/mol
Exact Mass1503.70
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)azetidin-1-yl]-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;molecular hydrogen
SMILESCCC(=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(N3CC(O)(c4ccccc4C)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]
InChIInChI=1S/C27H29N7O2S.C24H29N7O2S.C21H22F3N7O2S.8H2/c1-4-25(35)28-19-9-11-20(12-10-19)37-26-30-22(29-23-13-18(3)32-33-23)14-24(31-26)34-15-27(36,16-34)21-8-6-5-7-17(21)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;1-3-18(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;;;;;;;;/h5-14,36H,4,15-16H2,1-3H3,(H,28,35)(H2,29,30,31,32,33);6-11H,5,12-14H2,1-4H3,(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);8*1H
InChIKeyUAXBFQWSHYYFTQ-UHFFFAOYSA-N
XLogP14.97
TPSA346.18 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001504.90
LogP ≤ 514.97
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

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)azetidin-1-yl]-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;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)azetidin-1-yl]-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;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)azetidin-1-yl]-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;molecular hydrogen (CID 161041167) 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)azetidin-1-yl]-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;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)azetidin-1-yl]-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;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)azetidin-1-yl]-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;molecular hydrogen is 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(N3CC(O)(c4ccccc4C)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].
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)azetidin-1-yl]-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;molecular hydrogen?
The InChIKey is UAXBFQWSHYYFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S.C24H29N7O2S.C21H22F3N7O2S.8H2/c1-4-25(35)28-19-9-11-20(12-10-19)37-26-30-22(29-23-13-18(3)32-33-23)14-24(31-26)34-15-27(36,16-34)21-8-6-5-7-17(21)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;1-3-18(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;;;;;;;;/h5-14,36H,4,15-16H2,1-3H3,(H,28,35)(H2,29,30,31,32,33);6-11H,5,12-14H2,1-4H3,(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);8*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)azetidin-1-yl]-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;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)azetidin-1-yl]-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;molecular hydrogen has a molecular weight of 1504.90 g/mol, XLogP of 14.97, 22 rotatable bonds, 11 hydrogen bond donors, and 24 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)azetidin-1-yl]-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;molecular hydrogen is sourced from PubChem (CID 161041167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).