N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C28H27N5O2 — CID 54585442

IUPACN-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1cccc(C(C)O)c1)CC2
InChIInChI=1S/C28H27N5O2/c1-18-7-3-4-11-23(18)26-24-17-33(28(35)30-22-10-5-8-20(15-22)19(2)34)14-12-25(24)31-27(32-26)21-9-6-13-29-16-21/h3-11,13,15-16,19,34H,12,14,17H2,1-2H3,(H,30,35)
InChIKeyYNUKQERCCTWZNY-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.16
Rot. Bonds4

About N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 54585442) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID54585442
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC NameN-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1cccc(C(C)O)c1)CC2
InChIInChI=1S/C28H27N5O2/c1-18-7-3-4-11-23(18)26-24-17-33(28(35)30-22-10-5-8-20(15-22)19(2)34)14-12-25(24)31-27(32-26)21-9-6-13-29-16-21/h3-11,13,15-16,19,34H,12,14,17H2,1-2H3,(H,30,35)
InChIKeyYNUKQERCCTWZNY-UHFFFAOYSA-N
XLogP5.16
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 54585442) is N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is Cc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1cccc(C(C)O)c1)CC2.
What is the InChIKey of N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is YNUKQERCCTWZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-18-7-3-4-11-23(18)26-24-17-33(28(35)30-22-10-5-8-20(15-22)19(2)34)14-12-25(24)31-27(32-26)21-9-6-13-29-16-21/h3-11,13,15-16,19,34H,12,14,17H2,1-2H3,(H,30,35).
What are the key properties of N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxyethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 54585442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).