2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine

C27H27Cl2N5 — CID 25095533

IUPAC2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCNCC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIInChI=1S/C27H27Cl2N5/c1-27(2,3)26-32-24-21(25(33-26)34-14-12-30-13-15-34)16-20(17-8-10-18(28)11-9-17)23(31-24)19-6-4-5-7-22(19)29/h4-11,16,30H,12-15H2,1-3H3
InChIKeyGDWQUUCPLCSPGR-UHFFFAOYSA-N
MW492.45 g/mol
LogP6.37
Rot. Bonds3

About 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine

2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine (PubChem CID 25095533) has the molecular formula C27H27Cl2N5 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine
PubChem CID25095533
Molecular FormulaC27H27Cl2N5
Molecular Weight492.45 g/mol
Exact Mass491.16
IUPAC Name2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCNCC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIInChI=1S/C27H27Cl2N5/c1-27(2,3)26-32-24-21(25(33-26)34-14-12-30-13-15-34)16-20(17-8-10-18(28)11-9-17)23(31-24)19-6-4-5-7-22(19)29/h4-11,16,30H,12-15H2,1-3H3
InChIKeyGDWQUUCPLCSPGR-UHFFFAOYSA-N
XLogP6.37
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine?
The IUPAC name of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine (CID 25095533) is 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine is CC(C)(C)c1nc(N2CCNCC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1.
What is the InChIKey of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine?
The InChIKey is GDWQUUCPLCSPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5/c1-27(2,3)26-32-24-21(25(33-26)34-14-12-30-13-15-34)16-20(17-8-10-18(28)11-9-17)23(31-24)19-6-4-5-7-22(19)29/h4-11,16,30H,12-15H2,1-3H3.
What are the key properties of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine?
2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine has a molecular weight of 492.45 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-piperazin-1-ylpyrido[2,3-d]pyrimidine is sourced from PubChem (CID 25095533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).