2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide

C27H33FN6O2 — CID 154967188

About 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide

2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 154967188) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 154967188
• Molecular Formula: C27H33FN6O2
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.26
• IUPAC Name: 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)C1(n2c(=O)c(C(=O)N(C)C)cc3cnc(Nc4ccc(N5CCCC5)c(F)c4)nc32)CCC1
• InChI: InChI=1S/C27H33FN6O2/c1-17(2)27(10-7-11-27)34-23-18(14-20(25(34)36)24(35)32(3)4)16-29-26(31-23)30-19-8-9-22(21(28)15-19)33-12-5-6-13-33/h8-9,14-17H,5-7,10-13H2,1-4H3,(H,29,30,31)
• InChIKey: ZLYUPURGRIEONM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide (CID 154967188) is 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide is CC(C)C1(n2c(=O)c(C(=O)N(C)C)cc3cnc(Nc4ccc(N5CCCC5)c(F)c4)nc32)CCC1.

What is the InChIKey of 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is ZLYUPURGRIEONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-17(2)27(10-7-11-27)34-23-18(14-20(25(34)36)24(35)32(3)4)16-29-26(31-23)30-19-8-9-22(21(28)15-19)33-12-5-6-13-33/h8-9,14-17H,5-7,10-13H2,1-4H3,(H,29,30,31).

What are the key properties of 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide?

2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N,N-dimethyl-7-oxo-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 154967188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).