[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone

C28H25ClN6O — CID 98432461

IUPAC[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESCc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)n12
InChIInChI=1S/C28H25ClN6O/c1-18-8-6-7-11-22(18)25-31-32-26-23-13-12-21(29)16-24(23)30-28(35(25)26)33-14-15-34(19(2)17-33)27(36)20-9-4-3-5-10-20/h3-13,16,19H,14-15,17H2,1-2H3/t19-/m0/s1
InChIKeyBHTXDQAMUZPOPS-IBGZPJMESA-N
MW497.00 g/mol
LogP5.26
Rot. Bonds3

About [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone

[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 98432461) has the molecular formula C28H25ClN6O and a molecular weight of 497.00 g/mol. Its IUPAC name is [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
PubChem CID98432461
Molecular FormulaC28H25ClN6O
Molecular Weight497.00 g/mol
Exact Mass496.18
IUPAC Name[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESCc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)n12
InChIInChI=1S/C28H25ClN6O/c1-18-8-6-7-11-22(18)25-31-32-26-23-13-12-21(29)16-24(23)30-28(35(25)26)33-14-15-34(19(2)17-33)27(36)20-9-4-3-5-10-20/h3-13,16,19H,14-15,17H2,1-2H3/t19-/m0/s1
InChIKeyBHTXDQAMUZPOPS-IBGZPJMESA-N
XLogP5.26
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone (CID 98432461) is [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone is Cc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)n12.
What is the InChIKey of [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is BHTXDQAMUZPOPS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25ClN6O/c1-18-8-6-7-11-22(18)25-31-32-26-23-13-12-21(29)16-24(23)30-28(35(25)26)33-14-15-34(19(2)17-33)27(36)20-9-4-3-5-10-20/h3-13,16,19H,14-15,17H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 497.00 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 98432461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).