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

C21H25ClN6O — CID 92992914

IUPAC[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)C4CCCC4)[C@@H](C)C3)n12
InChIInChI=1S/C21H25ClN6O/c1-13-12-26(9-10-27(13)20(29)15-5-3-4-6-15)21-23-18-11-16(22)7-8-17(18)19-25-24-14(2)28(19)21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyXUZQMOPBUZSNMJ-ZDUSSCGKSA-N
MW412.93 g/mol
LogP3.47
Rot. Bonds2

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

[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone (PubChem CID 92992914) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is [(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
PubChem CID92992914
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)C4CCCC4)[C@@H](C)C3)n12
InChIInChI=1S/C21H25ClN6O/c1-13-12-26(9-10-27(13)20(29)15-5-3-4-6-15)21-23-18-11-16(22)7-8-17(18)19-25-24-14(2)28(19)21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyXUZQMOPBUZSNMJ-ZDUSSCGKSA-N
XLogP3.47
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.47
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-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone (CID 92992914) is [(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone is Cc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)C4CCCC4)[C@@H](C)C3)n12.
What is the InChIKey of [(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The InChIKey is XUZQMOPBUZSNMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-13-12-26(9-10-27(13)20(29)15-5-3-4-6-15)21-23-18-11-16(22)7-8-17(18)19-25-24-14(2)28(19)21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone?
[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone has a molecular weight of 412.93 g/mol, XLogP of 3.47, 2 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-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 92992914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).