[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone

C24H26N6O2 — CID 137090300

IUPAC[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc([C@H]2C(C(=O)N3CCN(c4ccccc4)CC3)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C24H26N6O2/c1-17-21(23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19)22(30-24(27-17)25-16-26-30)18-8-10-20(32-2)11-9-18/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27)/t22-/m0/s1
InChIKeyXBYDAVHHIRMQKF-QFIPXVFZSA-N
MW430.51 g/mol
LogP2.92
Rot. Bonds4

About [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone

[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 137090300) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID137090300
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc([C@H]2C(C(=O)N3CCN(c4ccccc4)CC3)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C24H26N6O2/c1-17-21(23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19)22(30-24(27-17)25-16-26-30)18-8-10-20(32-2)11-9-18/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27)/t22-/m0/s1
InChIKeyXBYDAVHHIRMQKF-QFIPXVFZSA-N
XLogP2.92
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4973092
(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone
CID 137155426
5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135646452
[(7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 136902276
[(7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 136902277
[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 41339798
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578877
[(7R)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 136699873
(5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-morpholin-4-ylmethanone
CID 135616316
4-[(7S)-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 725556
methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 137151709
(5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-piperidin-1-ylmethanone
CID 135616344

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone (CID 137090300) is [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone is COc1ccc([C@H]2C(C(=O)N3CCN(c4ccccc4)CC3)=C(C)Nc3ncnn32)cc1.
What is the InChIKey of [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is XBYDAVHHIRMQKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-17-21(23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19)22(30-24(27-17)25-16-26-30)18-8-10-20(32-2)11-9-18/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27)/t22-/m0/s1.
What are the key properties of [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone?
[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 430.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 137090300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).