N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

C94H135N27O7S6 — CID 158042286

About N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 158042286) has the molecular formula C94H135N27O7S6 and a molecular weight of 1947.70 g/mol. Its IUPAC name is N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
• PubChem CID: 158042286
• Molecular Formula: C94H135N27O7S6
• Molecular Weight: 1947.70 g/mol
• Exact Mass: 1945.94
• IUPAC Name: N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)(O)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(O)(C(C)(C)C)C3)n2)cc1.Cc1cnc(Nc2cc(N3CCC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@H](O)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/C25H33N7O2S.C25H31N7OS2.C22H27N7O2S.C22H24N6O2S2.10H2/c1-6-22(33)26-17-7-9-18(10-8-17)35-23-28-19(27-20-13-16(2)30-31-20)14-21(29-23)32-12-11-25(34,15-32)24(3,4)5;1-16-14-26-24(34-16)28-21-13-22(32-12-4-5-19(15-32)31(2)3)30-25(29-21)35-20-10-8-18(9-11-20)27-23(33)17-6-7-17;1-4-20(30)23-15-5-7-16(8-6-15)32-21-25-17(24-18-11-14(2)27-28-18)12-19(26-21)29-10-9-22(3,31)13-29;1-13-11-23-21(31-13)25-18-10-19(28-9-8-16(29)12-28)27-22(26-18)32-17-6-4-15(5-7-17)24-20(30)14-2-3-14;;;;;;;;;;/h7-10,13-14,34H,6,11-12,15H2,1-5H3,(H,26,33)(H2,27,28,29,30,31);8-11,13-14,17,19H,4-7,12,15H2,1-3H3,(H,27,33)(H,26,28,29,30);5-8,11-12,31H,4,9-10,13H2,1-3H3,(H,23,30)(H2,24,25,26,27,28);4-7,10-11,14,16,29H,2-3,8-9,12H2,1H3,(H,24,30)(H,23,25,26,27);10*1H/t;19-;;16-;;;;;;;;;;/m.1.0........../s1
• InChIKey: FIMODZYXHGIZDP-OIWUGFRUSA-N
• XLogP: 19.98
• TPSA: 427.67 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1947.70
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (CID 158042286) is N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)(O)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(O)(C(C)(C)C)C3)n2)cc1.Cc1cnc(Nc2cc(N3CCC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@H](O)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-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The InChIKey is FIMODZYXHGIZDP-OIWUGFRUSA-N. The full InChI is InChI=1S/C25H33N7O2S.C25H31N7OS2.C22H27N7O2S.C22H24N6O2S2.10H2/c1-6-22(33)26-17-7-9-18(10-8-17)35-23-28-19(27-20-13-16(2)30-31-20)14-21(29-23)32-12-11-25(34,15-32)24(3,4)5;1-16-14-26-24(34-16)28-21-13-22(32-12-4-5-19(15-32)31(2)3)30-25(29-21)35-20-10-8-18(9-11-20)27-23(33)17-6-7-17;1-4-20(30)23-15-5-7-16(8-6-15)32-21-25-17(24-18-11-14(2)27-28-18)12-19(26-21)29-10-9-22(3,31)13-29;1-13-11-23-21(31-13)25-18-10-19(28-9-8-16(29)12-28)27-22(26-18)32-17-6-4-15(5-7-17)24-20(30)14-2-3-14;;;;;;;;;;/h7-10,13-14,34H,6,11-12,15H2,1-5H3,(H,26,33)(H2,27,28,29,30,31);8-11,13-14,17,19H,4-7,12,15H2,1-3H3,(H,27,33)(H,26,28,29,30);5-8,11-12,31H,4,9-10,13H2,1-3H3,(H,23,30)(H2,24,25,26,27,28);4-7,10-11,14,16,29H,2-3,8-9,12H2,1H3,(H,24,30)(H,23,25,26,27);10*1H/t;19-;;16-;;;;;;;;;;/m.1.0........../s1.

What are the key properties of N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 1947.70 g/mol, XLogP of 19.98, 29 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 158042286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).