8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine

C23H21ClFN7 — CID 126600120

IUPAC8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(N3CCNCC3)cc2)nc2c(-c3cc(Cl)ccc3F)nccc12
InChIInChI=1S/C23H21ClFN7/c24-14-1-6-19(25)18(13-14)20-21-17(7-8-28-20)22(26)31-23(30-21)29-15-2-4-16(5-3-15)32-11-9-27-10-12-32/h1-8,13,27H,9-12H2,(H3,26,29,30,31)
InChIKeyCMLCXGOAACBLIR-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.22
Rot. Bonds4

About 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine

8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 126600120) has the molecular formula C23H21ClFN7 and a molecular weight of 449.92 g/mol. Its IUPAC name is 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID126600120
Molecular FormulaC23H21ClFN7
Molecular Weight449.92 g/mol
Exact Mass449.15
IUPAC Name8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(N3CCNCC3)cc2)nc2c(-c3cc(Cl)ccc3F)nccc12
InChIInChI=1S/C23H21ClFN7/c24-14-1-6-19(25)18(13-14)20-21-17(7-8-28-20)22(26)31-23(30-21)29-15-2-4-16(5-3-15)32-11-9-27-10-12-32/h1-8,13,27H,9-12H2,(H3,26,29,30,31)
InChIKeyCMLCXGOAACBLIR-UHFFFAOYSA-N
XLogP4.22
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine (CID 126600120) is 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(N3CCNCC3)cc2)nc2c(-c3cc(Cl)ccc3F)nccc12.
What is the InChIKey of 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is CMLCXGOAACBLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7/c24-14-1-6-19(25)18(13-14)20-21-17(7-8-28-20)22(26)31-23(30-21)29-15-2-4-16(5-3-15)32-11-9-27-10-12-32/h1-8,13,27H,9-12H2,(H3,26,29,30,31).
What are the key properties of 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine?
8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 449.92 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126600120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).