tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate

C32H42F3N7O7S — CID 164529662

About tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 164529662) has the molecular formula C32H42F3N7O7S and a molecular weight of 725.79 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 164529662
• Molecular Formula: C32H42F3N7O7S
• Molecular Weight: 725.79 g/mol
• Exact Mass: 725.28
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CCC(F)C3)c2F)cc2cnc(NCC3CC3)nc21
• InChI: InChI=1S/C32H42F3N7O7S/c1-32(2,3)49-31(44)36-9-12-47-14-15-48-13-11-42-28-21(18-38-30(39-28)37-17-20-4-5-20)16-23(29(42)43)26-24(34)6-7-25(27(26)35)40-50(45,46)41-10-8-22(33)19-41/h6-7,16,18,20,22,40H,4-5,8-15,17,19H2,1-3H3,(H,36,44)(H,37,38,39)
• InChIKey: NOPMFMGDEIMBOY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 166.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.79
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate (CID 164529662) is tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CCC(F)C3)c2F)cc2cnc(NCC3CC3)nc21.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is NOPMFMGDEIMBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N7O7S/c1-32(2,3)49-31(44)36-9-12-47-14-15-48-13-11-42-28-21(18-38-30(39-28)37-17-20-4-5-20)16-23(29(42)43)26-24(34)6-7-25(27(26)35)40-50(45,46)41-10-8-22(33)19-41/h6-7,16,18,20,22,40H,4-5,8-15,17,19H2,1-3H3,(H,36,44)(H,37,38,39).

What are the key properties of tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 725.79 g/mol, XLogP of 3.82, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 164529662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).