N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride

C27H35ClF3N7O5S — CID 169291200

About N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride

N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride (PubChem CID 169291200) has the molecular formula C27H35ClF3N7O5S and a molecular weight of 662.13 g/mol. Its IUPAC name is N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
• PubChem CID: 169291200
• Molecular Formula: C27H35ClF3N7O5S
• Molecular Weight: 662.13 g/mol
• Exact Mass: 661.21
• IUPAC Name: N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
• SMILES: Cl.NCCOCCOCCn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CCC(F)C3)c2F)cc2cnc(NCC3CC3)nc21
• InChI: InChI=1S/C27H34F3N7O5S.ClH/c28-19-5-7-36(16-19)43(39,40)35-22-4-3-21(29)23(24(22)30)20-13-18-15-33-27(32-14-17-1-2-17)34-25(18)37(26(20)38)8-10-42-12-11-41-9-6-31;/h3-4,13,15,17,19,35H,1-2,5-12,14,16,31H2,(H,32,33,34);1H
• InChIKey: RIABUSKCORWRHX-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 153.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.13
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride?

The IUPAC name of N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride (CID 169291200) is N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride.

What is the SMILES notation for N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride?

The canonical SMILES for N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride is Cl.NCCOCCOCCn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CCC(F)C3)c2F)cc2cnc(NCC3CC3)nc21.

What is the InChIKey of N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride?

The InChIKey is RIABUSKCORWRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O5S.ClH/c28-19-5-7-36(16-19)43(39,40)35-22-4-3-21(29)23(24(22)30)20-13-18-15-33-27(32-14-17-1-2-17)34-25(18)37(26(20)38)8-10-42-12-11-41-9-6-31;/h3-4,13,15,17,19,35H,1-2,5-12,14,16,31H2,(H,32,33,34);1H.

What are the key properties of N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride?

N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride has a molecular weight of 662.13 g/mol, XLogP of 2.67, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride is sourced from PubChem (CID 169291200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).