N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C79H121N23O4S3 — CID 160723480

About N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 160723480) has the molecular formula C79H121N23O4S3 and a molecular weight of 1553.19 g/mol. Its IUPAC name is N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 160723480
• Molecular Formula: C79H121N23O4S3
• Molecular Weight: 1553.19 g/mol
• Exact Mass: 1551.91
• IUPAC Name: N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC4CN(C(C)C)CC4C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(O)(C(C)(C)C)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CC[C@H](N4CCCC4)C3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H34N8OS.C26H34N8OS.C26H35N7O2S.9H2/c1-2-26(36)28-19-7-9-21(10-8-19)37-27-30-23(29-24-15-22(32-33-24)18-5-6-18)16-25(31-27)35-14-11-20(17-35)34-12-3-4-13-34;1-5-25(35)27-20-6-8-21(9-7-20)36-26-29-22(28-23-10-17(4)31-32-23)11-24(30-26)34-14-18-12-33(16(2)3)13-19(18)15-34;1-6-23(34)27-18-7-9-19(10-8-18)36-24-29-20(28-21-15-17(2)31-32-21)16-22(30-24)33-13-11-26(35,12-14-33)25(3,4)5;;;;;;;;;/h7-10,15-16,18,20H,2-6,11-14,17H2,1H3,(H,28,36)(H2,29,30,31,32,33);6-11,16,18-19H,5,12-15H2,1-4H3,(H,27,35)(H2,28,29,30,31,32);7-10,15-16,35H,6,11-14H2,1-5H3,(H,27,34)(H2,28,29,30,31,32);9*1H/t20-;;;;;;;;;;;/m0.........../s1
• InChIKey: RTKDOEXBPRVFME-CBTNNGBVSA-N
• XLogP: 16.87
• TPSA: 323.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1553.19
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 160723480) is N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC4CN(C(C)C)CC4C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(O)(C(C)(C)C)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CC[C@H](N4CCCC4)C3)n2)cc1.[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-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is RTKDOEXBPRVFME-CBTNNGBVSA-N. The full InChI is InChI=1S/C27H34N8OS.C26H34N8OS.C26H35N7O2S.9H2/c1-2-26(36)28-19-7-9-21(10-8-19)37-27-30-23(29-24-15-22(32-33-24)18-5-6-18)16-25(31-27)35-14-11-20(17-35)34-12-3-4-13-34;1-5-25(35)27-20-6-8-21(9-7-20)36-26-29-22(28-23-10-17(4)31-32-23)11-24(30-26)34-14-18-12-33(16(2)3)13-19(18)15-34;1-6-23(34)27-18-7-9-19(10-8-18)36-24-29-20(28-21-15-17(2)31-32-21)16-22(30-24)33-13-11-26(35,12-14-33)25(3,4)5;;;;;;;;;/h7-10,15-16,18,20H,2-6,11-14,17H2,1H3,(H,28,36)(H2,29,30,31,32,33);6-11,16,18-19H,5,12-15H2,1-4H3,(H,27,35)(H2,28,29,30,31,32);7-10,15-16,35H,6,11-14H2,1-5H3,(H,27,34)(H2,28,29,30,31,32);9*1H/t20-;;;;;;;;;;;/m0.........../s1.

What are the key properties of N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1553.19 g/mol, XLogP of 16.87, 24 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 160723480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).