tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate

C24H21ClFN5O2 — CID 11989675

IUPACtert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate
SMILESCc1cnccc1N(C(=O)OC(C)(C)C)c1nc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C24H21ClFN5O2/c1-14-13-27-11-9-19(14)31(23(32)33-24(2,3)4)22-16-6-5-10-28-20(16)29-21(30-22)17-12-15(25)7-8-18(17)26/h5-13H,1-4H3
InChIKeySOQBZKMBSOLMPD-UHFFFAOYSA-N
MW465.92 g/mol
LogP6.26
Rot. Bonds3

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

tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate (PubChem CID 11989675) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate
PubChem CID11989675
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Nametert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate
SMILESCc1cnccc1N(C(=O)OC(C)(C)C)c1nc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C24H21ClFN5O2/c1-14-13-27-11-9-19(14)31(23(32)33-24(2,3)4)22-16-6-5-10-28-20(16)29-21(30-22)17-12-15(25)7-8-18(17)26/h5-13H,1-4H3
InChIKeySOQBZKMBSOLMPD-UHFFFAOYSA-N
XLogP6.26
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(3-methyl-4-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate (CID 11989675) is tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate is Cc1cnccc1N(C(=O)OC(C)(C)C)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-(3-methyl-4-pyridinyl)carbamate?
The InChIKey is SOQBZKMBSOLMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-14-13-27-11-9-19(14)31(23(32)33-24(2,3)4)22-16-6-5-10-28-20(16)29-21(30-22)17-12-15(25)7-8-18(17)26/h5-13H,1-4H3.
What are the key properties of tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate?
tert-butyl N-[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-N-(3-methyl-4-pyridinyl)carbamate has a molecular weight of 465.92 g/mol, XLogP of 6.26, 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-(3-methyl-4-pyridinyl)carbamate is sourced from PubChem (CID 11989675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).