2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine

C29H22Cl2FN3 — CID 24969357

IUPAC2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine
SMILESCC(C)(C)c1nc(-c2ccc(F)cc2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIInChI=1S/C29H22Cl2FN3/c1-29(2,3)28-34-25(18-10-14-20(32)15-11-18)23-16-22(17-8-12-19(30)13-9-17)26(33-27(23)35-28)21-6-4-5-7-24(21)31/h4-16H,1-3H3
InChIKeyDGBMTWHOODPTEF-UHFFFAOYSA-N
MW502.42 g/mol
LogP8.77
Rot. Bonds3

About 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine

2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine (PubChem CID 24969357) has the molecular formula C29H22Cl2FN3 and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine
PubChem CID24969357
Molecular FormulaC29H22Cl2FN3
Molecular Weight502.42 g/mol
Exact Mass501.12
IUPAC Name2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine
SMILESCC(C)(C)c1nc(-c2ccc(F)cc2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIInChI=1S/C29H22Cl2FN3/c1-29(2,3)28-34-25(18-10-14-20(32)15-11-18)23-16-22(17-8-12-19(30)13-9-17)26(33-27(23)35-28)21-6-4-5-7-24(21)31/h4-16H,1-3H3
InChIKeyDGBMTWHOODPTEF-UHFFFAOYSA-N
XLogP8.77
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine?
The IUPAC name of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine (CID 24969357) is 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine is CC(C)(C)c1nc(-c2ccc(F)cc2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1.
What is the InChIKey of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine?
The InChIKey is DGBMTWHOODPTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2FN3/c1-29(2,3)28-34-25(18-10-14-20(32)15-11-18)23-16-22(17-8-12-19(30)13-9-17)26(33-27(23)35-28)21-6-4-5-7-24(21)31/h4-16H,1-3H3.
What are the key properties of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine?
2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine has a molecular weight of 502.42 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 24969357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).