7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C26H32F2N8O3 — CID 53303769

About 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53303769) has the molecular formula C26H32F2N8O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 53303769
• Molecular Formula: C26H32F2N8O3
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.26
• IUPAC Name: 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCC(F)(F)C5)CC4)cc3OC)nc21
• InChI: InChI=1S/C26H32F2N8O3/c1-3-36-22(29)20(23(30)38)21(37)17-13-31-25(33-24(17)36)32-18-5-4-16(12-19(18)39-2)34-9-6-15(7-10-34)35-11-8-26(27,28)14-35/h4-5,12-13,15H,3,6-11,14,29H2,1-2H3,(H2,30,38)(H,31,32,33)
• InChIKey: URCCLMZKYFSKAU-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 144.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 53303769) is 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCC(F)(F)C5)CC4)cc3OC)nc21.

What is the InChIKey of 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is URCCLMZKYFSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O3/c1-3-36-22(29)20(23(30)38)21(37)17-13-31-25(33-24(17)36)32-18-5-4-16(12-19(18)39-2)34-9-6-15(7-10-34)35-11-8-26(27,28)14-35/h4-5,12-13,15H,3,6-11,14,29H2,1-2H3,(H2,30,38)(H,31,32,33).

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

7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53303769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).