N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

C75H93F3N22O4S3 — CID 157440327

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(C)(C#N)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(C)(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC4(CCCO4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H32N8OS.C24H27N7O2S.C21H22F3N7OS.6H2/c1-19-14-25(37-36-19)33-24-15-26(38-17-30(5,16-31)18-38)35-28(34-24)40-21-12-10-20(11-13-21)32-27(39)22-8-6-7-9-23(22)29(2,3)4;1-15-11-20(30-29-15)26-19-12-21(31-13-24(14-31)9-2-10-33-24)28-23(27-19)34-18-7-5-17(6-8-18)25-22(32)16-3-4-16;1-13-11-17(30-29-13)26-16-12-18(31-9-2-10-31)28-20(27-16)33-15-5-3-14(4-6-15)25-19(32)7-8-21(22,23)24;;;;;;/h6-15H,17-18H2,1-5H3,(H,32,39)(H2,33,34,35,36,37);5-8,11-12,16H,2-4,9-10,13-14H2,1H3,(H,25,32)(H2,26,27,28,29,30);3-6,11-12H,2,7-10H2,1H3,(H,25,32)(H2,26,27,28,29,30);6*1H
InChIKeyBRPGZGFTZAHDCU-UHFFFAOYSA-N
MW1519.91 g/mol
LogP16.79
Rot. Bonds22

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 157440327) has the molecular formula C75H93F3N22O4S3 and a molecular weight of 1519.91 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
PubChem CID157440327
Molecular FormulaC75H93F3N22O4S3
Molecular Weight1519.91 g/mol
Exact Mass1518.69
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(C)(C#N)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(C)(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC4(CCCO4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H32N8OS.C24H27N7O2S.C21H22F3N7OS.6H2/c1-19-14-25(37-36-19)33-24-15-26(38-17-30(5,16-31)18-38)35-28(34-24)40-21-12-10-20(11-13-21)32-27(39)22-8-6-7-9-23(22)29(2,3)4;1-15-11-20(30-29-15)26-19-12-21(31-13-24(14-31)9-2-10-33-24)28-23(27-19)34-18-7-5-17(6-8-18)25-22(32)16-3-4-16;1-13-11-17(30-29-13)26-16-12-18(31-9-2-10-31)28-20(27-16)33-15-5-3-14(4-6-15)25-19(32)7-8-21(22,23)24;;;;;;/h6-15H,17-18H2,1-5H3,(H,32,39)(H2,33,34,35,36,37);5-8,11-12,16H,2-4,9-10,13-14H2,1H3,(H,25,32)(H2,26,27,28,29,30);3-6,11-12H,2,7-10H2,1H3,(H,25,32)(H2,26,27,28,29,30);6*1H
InChIKeyBRPGZGFTZAHDCU-UHFFFAOYSA-N
XLogP16.79
TPSA329.51 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001519.91
LogP ≤ 516.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen with MolForge

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Related Compounds

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
CID 59420712
3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylpyrimidin-4-yl]azetidine-3-carbonitrile;molecular hydrogen
CID 161248349
4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide
CID 25073678
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 25073679
N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
CID 71194463
N-[4-[4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 161481941
N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen
CID 159668654
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887
N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 25073979
N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide
CID 59420737

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (CID 157440327) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is Cc1cc(Nc2cc(N3CC(C)(C#N)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(C)(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC4(CCCO4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The InChIKey is BRPGZGFTZAHDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8OS.C24H27N7O2S.C21H22F3N7OS.6H2/c1-19-14-25(37-36-19)33-24-15-26(38-17-30(5,16-31)18-38)35-28(34-24)40-21-12-10-20(11-13-21)32-27(39)22-8-6-7-9-23(22)29(2,3)4;1-15-11-20(30-29-15)26-19-12-21(31-13-24(14-31)9-2-10-33-24)28-23(27-19)34-18-7-5-17(6-8-18)25-22(32)16-3-4-16;1-13-11-17(30-29-13)26-16-12-18(31-9-2-10-31)28-20(27-16)33-15-5-3-14(4-6-15)25-19(32)7-8-21(22,23)24;;;;;;/h6-15H,17-18H2,1-5H3,(H,32,39)(H2,33,34,35,36,37);5-8,11-12,16H,2-4,9-10,13-14H2,1H3,(H,25,32)(H2,26,27,28,29,30);3-6,11-12H,2,7-10H2,1H3,(H,25,32)(H2,26,27,28,29,30);6*1H.
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 1519.91 g/mol, XLogP of 16.79, 22 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;2-tert-butyl-N-[4-[4-(3-cyano-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 157440327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).