tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate

C23H19ClFN5O2 — CID 16727862

IUPACtert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccncc1)c1nc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C23H19ClFN5O2/c1-23(2,3)32-22(31)30(15-8-11-26-12-9-15)21-16-5-4-10-27-19(16)28-20(29-21)17-13-14(24)6-7-18(17)25/h4-13H,1-3H3
InChIKeyMJOBXPANNMLIOX-UHFFFAOYSA-N
MW451.89 g/mol
LogP5.95
Rot. Bonds3

About tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate

tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate (PubChem CID 16727862) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate
PubChem CID16727862
Molecular FormulaC23H19ClFN5O2
Molecular Weight451.89 g/mol
Exact Mass451.12
IUPAC Nametert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccncc1)c1nc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C23H19ClFN5O2/c1-23(2,3)32-22(31)30(15-8-11-26-12-9-15)21-16-5-4-10-27-19(16)28-20(29-21)17-13-14(24)6-7-18(17)25/h4-13H,1-3H3
InChIKeyMJOBXPANNMLIOX-UHFFFAOYSA-N
XLogP5.95
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate (CID 16727862) is tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate is CC(C)(C)OC(=O)N(c1ccncc1)c1nc(-c2cc(Cl)ccc2F)nc2ncccc12.
What is the InChIKey of tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate?
The InChIKey is MJOBXPANNMLIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c1-23(2,3)32-22(31)30(15-8-11-26-12-9-15)21-16-5-4-10-27-19(16)28-20(29-21)17-13-14(24)6-7-18(17)25/h4-13H,1-3H3.
What are the key properties of tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate?
tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate has a molecular weight of 451.89 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-pyridin-4-ylcarbamate is sourced from PubChem (CID 16727862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).