N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C91H122F10N28O4S6 — CID 158969693

About N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 158969693) has the molecular formula C91H122F10N28O4S6 and a molecular weight of 2054.55 g/mol. Its IUPAC name is N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 158969693
• Molecular Formula: C91H122F10N28O4S6
• Molecular Weight: 2054.55 g/mol
• Exact Mass: 2052.84
• IUPAC Name: N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC[C@H](NC(C)C)C3)n2)cc1.Cc1cc(Nc2cc(N3CCCC(F)(F)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CCC(F)(F)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H32N8OS.C24H29N7OS2.C22H22F5N7OS.C21H19F5N6OS2.10H2/c1-5-23(33)26-17-6-8-19(9-7-17)34-24-28-20(27-21-12-16(4)30-31-21)13-22(29-24)32-11-10-18(14-32)25-15(2)3;1-15-13-25-23(33-15)27-20-12-21(31-11-10-18(14-31)30(2)3)29-24(28-20)34-19-8-6-17(7-9-19)26-22(32)16-4-5-16;1-13-9-17(33-32-13)29-16-10-18(34-8-2-7-21(23,24)12-34)31-20(30-16)36-15-5-3-14(4-6-15)28-19(35)11-22(25,26)27;1-12-10-27-18(34-12)29-15-8-16(32-7-6-20(22,23)11-32)31-19(30-15)35-14-4-2-13(3-5-14)28-17(33)9-21(24,25)26;;;;;;;;;;/h6-9,12-13,15,18,25H,5,10-11,14H2,1-4H3,(H,26,33)(H2,27,28,29,30,31);6-9,12-13,16,18H,4-5,10-11,14H2,1-3H3,(H,26,32)(H,25,27,28,29);3-6,9-10H,2,7-8,11-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);2-5,8,10H,6-7,9,11H2,1H3,(H,28,33)(H,27,29,30,31);10*1H/t2*18-;;;;;;;;;;;;/m01............/s1
• InChIKey: JNQMBNYQQJIRMT-VHOGYHEESA-N
• XLogP: 22.82
• TPSA: 379.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.55
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 158969693) is N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC[C@H](NC(C)C)C3)n2)cc1.Cc1cc(Nc2cc(N3CCCC(F)(F)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CCC(F)(F)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[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-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is JNQMBNYQQJIRMT-VHOGYHEESA-N. The full InChI is InChI=1S/C24H32N8OS.C24H29N7OS2.C22H22F5N7OS.C21H19F5N6OS2.10H2/c1-5-23(33)26-17-6-8-19(9-7-17)34-24-28-20(27-21-12-16(4)30-31-21)13-22(29-24)32-11-10-18(14-32)25-15(2)3;1-15-13-25-23(33-15)27-20-12-21(31-11-10-18(14-31)30(2)3)29-24(28-20)34-19-8-6-17(7-9-19)26-22(32)16-4-5-16;1-13-9-17(33-32-13)29-16-10-18(34-8-2-7-21(23,24)12-34)31-20(30-16)36-15-5-3-14(4-6-15)28-19(35)11-22(25,26)27;1-12-10-27-18(34-12)29-15-8-16(32-7-6-20(22,23)11-32)31-19(30-15)35-14-4-2-13(3-5-14)28-17(33)9-21(24,25)26;;;;;;;;;;/h6-9,12-13,15,18,25H,5,10-11,14H2,1-4H3,(H,26,33)(H2,27,28,29,30,31);6-9,12-13,16,18H,4-5,10-11,14H2,1-3H3,(H,26,32)(H,25,27,28,29);3-6,9-10H,2,7-8,11-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);2-5,8,10H,6-7,9,11H2,1H3,(H,28,33)(H,27,29,30,31);10*1H/t2*18-;;;;;;;;;;;;/m01............/s1.

What are the key properties of N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 2054.55 g/mol, XLogP of 22.82, 31 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 158969693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).