2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide

C103H131N29O8 — CID 161441949

About 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide

2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide (PubChem CID 161441949) has the molecular formula C103H131N29O8 and a molecular weight of 1903.38 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide
• PubChem CID: 161441949
• Molecular Formula: C103H131N29O8
• Molecular Weight: 1903.38 g/mol
• Exact Mass: 1902.07
• IUPAC Name: 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide
• SMILES: CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCN(C)CC4)nc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(NC(C)=O)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc4[nH]ncc4c3)nc21
• InChI: InChI=1S/C23H30N6O2.C22H29N5O2.C21H29N7O.C19H23N5O2.C18H20N6O/c1-4-19(5-2)29-20(30)14-17-15-24-23(26-21(17)29)25-18-8-6-16(7-9-18)22(31)28-12-10-27(3)11-13-28;1-3-17(4-2)27-20(29)13-15-14-23-22(25-21(15)27)24-16-5-7-18(8-6-16)26-11-9-19(28)10-12-26;1-4-17(5-2)28-19(29)12-15-13-23-21(25-20(15)28)24-16-6-7-18(22-14-16)27-10-8-26(3)9-11-27;1-4-16(5-2)24-17(26)10-13-11-20-19(23-18(13)24)22-15-8-6-14(7-9-15)21-12(3)25;1-3-14(4-2)24-16(25)8-12-9-19-18(22-17(12)24)21-13-5-6-15-11(7-13)10-20-23-15/h6-9,15,19H,4-5,10-14H2,1-3H3,(H,24,25,26);5-8,14,17,19,28H,3-4,9-13H2,1-2H3,(H,23,24,25);6-7,13-14,17H,4-5,8-12H2,1-3H3,(H,23,24,25);6-9,11,16H,4-5,10H2,1-3H3,(H,21,25)(H,20,22,23);5-7,9-10,14H,3-4,8H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: VZJSBQIUZMSXMC-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 414.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1903.38
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide (CID 161441949) is 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide is CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCN(C)CC4)nc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(NC(C)=O)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc4[nH]ncc4c3)nc21.

What is the InChIKey of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide?

The InChIKey is VZJSBQIUZMSXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.C22H29N5O2.C21H29N7O.C19H23N5O2.C18H20N6O/c1-4-19(5-2)29-20(30)14-17-15-24-23(26-21(17)29)25-18-8-6-16(7-9-18)22(31)28-12-10-27(3)11-13-28;1-3-17(4-2)27-20(29)13-15-14-23-22(25-21(15)27)24-16-5-7-18(8-6-16)26-11-9-19(28)10-12-26;1-4-17(5-2)28-19(29)12-15-13-23-21(25-20(15)28)24-16-6-7-18(22-14-16)27-10-8-26(3)9-11-27;1-4-16(5-2)24-17(26)10-13-11-20-19(23-18(13)24)22-15-8-6-14(7-9-15)21-12(3)25;1-3-14(4-2)24-16(25)8-12-9-19-18(22-17(12)24)21-13-5-6-15-11(7-13)10-20-23-15/h6-9,15,19H,4-5,10-14H2,1-3H3,(H,24,25,26);5-8,14,17,19,28H,3-4,9-13H2,1-2H3,(H,23,24,25);6-7,13-14,17H,4-5,8-12H2,1-3H3,(H,23,24,25);6-9,11,16H,4-5,10H2,1-3H3,(H,21,25)(H,20,22,23);5-7,9-10,14H,3-4,8H2,1-2H3,(H,20,23)(H,19,21,22).

What are the key properties of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide?

2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide has a molecular weight of 1903.38 g/mol, XLogP of 14.82, 29 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 161441949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).