N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

C73H90F4N24O3S3 — CID 159294872

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 159294872) has the molecular formula C73H90F4N24O3S3 and a molecular weight of 1523.88 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
• PubChem CID: 159294872
• Molecular Formula: C73H90F4N24O3S3
• Molecular Weight: 1523.88 g/mol
• Exact Mass: 1522.67
• IUPAC Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
• SMILES: Cc1cc(Nc2cc(N3CC(N4CCOCC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ncccc4C)cc3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(N5CCC(F)C5)C4)n3)ccc2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H27FN8S.C24H27F3N8O2S.C24H24N8OS.6H2/c1-15-3-4-17-10-20(5-6-21(17)27-15)35-25-29-22(28-23-9-16(2)31-32-23)11-24(30-25)34-13-19(14-34)33-8-7-18(26)12-33;1-15-10-20(33-32-15)29-19-11-21(35-13-17(14-35)34-6-8-37-9-7-34)31-23(30-19)38-18-4-2-16(3-5-18)28-22(36)12-24(25,26)27;1-15-5-3-10-25-22(15)23(33)26-17-6-8-18(9-7-17)34-24-28-19(27-20-13-16(2)30-31-20)14-21(29-24)32-11-4-12-32;;;;;;/h3-6,9-11,18-19H,7-8,12-14H2,1-2H3,(H2,28,29,30,31,32);2-5,10-11,17H,6-9,12-14H2,1H3,(H,28,36)(H2,29,30,31,32,33);3,5-10,13-14H,4,11-12H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);6*1H
• InChIKey: LAOVESQNXIPWMF-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 308.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1523.88
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 159294872) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is Cc1cc(Nc2cc(N3CC(N4CCOCC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ncccc4C)cc3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(N5CCC(F)C5)C4)n3)ccc2n1.[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]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The InChIKey is LAOVESQNXIPWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8S.C24H27F3N8O2S.C24H24N8OS.6H2/c1-15-3-4-17-10-20(5-6-21(17)27-15)35-25-29-22(28-23-9-16(2)31-32-23)11-24(30-25)34-13-19(14-34)33-8-7-18(26)12-33;1-15-10-20(33-32-15)29-19-11-21(35-13-17(14-35)34-6-8-37-9-7-34)31-23(30-19)38-18-4-2-16(3-5-18)28-22(36)12-24(25,26)27;1-15-5-3-10-25-22(15)23(33)26-17-6-8-18(9-7-17)34-24-28-19(27-20-13-16(2)30-31-20)14-21(29-24)32-11-4-12-32;;;;;;/h3-6,9-11,18-19H,7-8,12-14H2,1-2H3,(H2,28,29,30,31,32);2-5,10-11,17H,6-9,12-14H2,1H3,(H,28,36)(H2,29,30,31,32,33);3,5-10,13-14H,4,11-12H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);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]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 1523.88 g/mol, XLogP of 14.35, 21 rotatable bonds, 8 hydrogen bond donors, and 25 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]-3-methylpyridine-2-carboxamide;6-[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 159294872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).