tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one

C53H72N16O4 — CID 159131583

About tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one

tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159131583) has the molecular formula C53H72N16O4 and a molecular weight of 997.27 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159131583
• Molecular Formula: C53H72N16O4
• Molecular Weight: 997.27 g/mol
• Exact Mass: 996.59
• IUPAC Name: tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCN5CCN(C(=O)OC(C)(C)C)CC5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCN5CCNCC5)c4n3)cc2)CC1
• InChI: InChI=1S/C29H40N8O3.C24H32N8O/c1-29(2,3)40-28(39)36-18-13-34(14-19-36)15-20-37-25(38)10-5-22-21-30-27(32-26(22)37)31-23-6-8-24(9-7-23)35-16-11-33(4)12-17-35;1-29-12-15-31(16-13-29)21-5-3-20(4-6-21)27-24-26-18-19-2-7-22(33)32(23(19)28-24)17-14-30-10-8-25-9-11-30/h5-10,21H,11-20H2,1-4H3,(H,30,31,32);2-7,18,25H,8-17H2,1H3,(H,26,27,28)
• InChIKey: KGYRCIOAHCRZOO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 180.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.27
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 159131583) is tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCN5CCN(C(=O)OC(C)(C)C)CC5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCN5CCNCC5)c4n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KGYRCIOAHCRZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3.C24H32N8O/c1-29(2,3)40-28(39)36-18-13-34(14-19-36)15-20-37-25(38)10-5-22-21-30-27(32-26(22)37)31-23-6-8-24(9-7-23)35-16-11-33(4)12-17-35;1-29-12-15-31(16-13-29)21-5-3-20(4-6-21)27-24-26-18-19-2-7-22(33)32(23(19)28-24)17-14-30-10-8-25-9-11-30/h5-10,21H,11-20H2,1-4H3,(H,30,31,32);2-7,18,25H,8-17H2,1H3,(H,26,27,28).

What are the key properties of tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 997.27 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-piperazin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159131583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).