ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C27H24N6O3 — CID 1184041

IUPACethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(-c4ccccc4)nn3[C@H]2c2cccnc2)cc1
InChIInChI=1S/C27H24N6O3/c1-3-36-26(35)19-11-13-21(14-12-19)30-25(34)22-17(2)29-27-31-24(18-8-5-4-6-9-18)32-33(27)23(22)20-10-7-15-28-16-20/h4-16,23H,3H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m0/s1
InChIKeyNMGWQIIWLZQWDD-QHCPKHFHSA-N
MW480.53 g/mol
LogP4.44
Rot. Bonds6

About ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 1184041) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID1184041
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Nameethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(-c4ccccc4)nn3[C@H]2c2cccnc2)cc1
InChIInChI=1S/C27H24N6O3/c1-3-36-26(35)19-11-13-21(14-12-19)30-25(34)22-17(2)29-27-31-24(18-8-5-4-6-9-18)32-33(27)23(22)20-10-7-15-28-16-20/h4-16,23H,3H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m0/s1
InChIKeyNMGWQIIWLZQWDD-QHCPKHFHSA-N
XLogP4.44
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-N,2-diphenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4116212
N-(4-methoxyphenyl)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068111
2-(3-hydroxyphenyl)-5-methyl-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135799716
5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
5-methyl-2-(4-methylphenyl)-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709910
ethyl 2-(4-fluorophenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135718850
5-methyl-7-phenyl-N-pyridin-3-yl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548896
7-(3-methoxyphenyl)-5-methyl-N-phenyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135856196
(7S)-N-(4-methoxyphenyl)-5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992435
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030
(7R)-7-(3-bromophenyl)-5-methyl-N-phenyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181676
5-methyl-2-(3-methylphenyl)-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594306

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 1184041) is ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(-c4ccccc4)nn3[C@H]2c2cccnc2)cc1.
What is the InChIKey of ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is NMGWQIIWLZQWDD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-3-36-26(35)19-11-13-21(14-12-19)30-25(34)22-17(2)29-27-31-24(18-8-5-4-6-9-18)32-33(27)23(22)20-10-7-15-28-16-20/h4-16,23H,3H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m0/s1.
What are the key properties of ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 480.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(7S)-5-methyl-2-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 1184041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).