2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C28H27BrN6O — CID 71461282

IUPAC2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCN(CCc1ccccn1)c1nc(-c2cccc(Br)c2)nc2c1CN(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C28H27BrN6O/c1-34(16-13-22-10-5-6-15-30-22)27-24-19-35(28(36)31-23-11-3-2-4-12-23)17-14-25(24)32-26(33-27)20-8-7-9-21(29)18-20/h2-12,15,18H,13-14,16-17,19H2,1H3,(H,31,36)
InChIKeyATHSXSQIUYVOGT-UHFFFAOYSA-N
MW543.47 g/mol
LogP5.57
Rot. Bonds6

About 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 71461282) has the molecular formula C28H27BrN6O and a molecular weight of 543.47 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID71461282
Molecular FormulaC28H27BrN6O
Molecular Weight543.47 g/mol
Exact Mass542.14
IUPAC Name2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCN(CCc1ccccn1)c1nc(-c2cccc(Br)c2)nc2c1CN(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C28H27BrN6O/c1-34(16-13-22-10-5-6-15-30-22)27-24-19-35(28(36)31-23-11-3-2-4-12-23)17-14-25(24)32-26(33-27)20-8-7-9-21(29)18-20/h2-12,15,18H,13-14,16-17,19H2,1H3,(H,31,36)
InChIKeyATHSXSQIUYVOGT-UHFFFAOYSA-N
XLogP5.57
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 71461282) is 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CN(CCc1ccccn1)c1nc(-c2cccc(Br)c2)nc2c1CN(C(=O)Nc1ccccc1)CC2.
What is the InChIKey of 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is ATHSXSQIUYVOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN6O/c1-34(16-13-22-10-5-6-15-30-22)27-24-19-35(28(36)31-23-11-3-2-4-12-23)17-14-25(24)32-26(33-27)20-8-7-9-21(29)18-20/h2-12,15,18H,13-14,16-17,19H2,1H3,(H,31,36).
What are the key properties of 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 543.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71461282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).