7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C25H31ClN8O2 — CID 53302578

About 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53302578) has the molecular formula C25H31ClN8O2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 53302578
• Molecular Formula: C25H31ClN8O2
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.23
• IUPAC Name: 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCCC5)CC4)c(Cl)c3)nc21
• InChI: InChI=1S/C25H31ClN8O2/c1-2-34-22(27)20(23(28)36)21(35)17-14-29-25(31-24(17)34)30-15-5-6-19(18(26)13-15)33-11-7-16(8-12-33)32-9-3-4-10-32/h5-6,13-14,16H,2-4,7-12,27H2,1H3,(H2,28,36)(H,29,30,31)
• InChIKey: ZRQLWBZFRLHXBV-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 135.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 53302578) is 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCCC5)CC4)c(Cl)c3)nc21.

What is the InChIKey of 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is ZRQLWBZFRLHXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O2/c1-2-34-22(27)20(23(28)36)21(35)17-14-29-25(31-24(17)34)30-15-5-6-19(18(26)13-15)33-11-7-16(8-12-33)32-9-3-4-10-32/h5-6,13-14,16H,2-4,7-12,27H2,1H3,(H2,28,36)(H,29,30,31).

What are the key properties of 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 511.03 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53302578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).