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

C28H26FN5O — CID 54583517

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(1-fluoroethyl)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)F)c1)CC2
InChIInChI=1S/C28H26FN5O/c1-18-7-3-4-11-23(18)26-24-17-34(28(35)31-22-10-5-8-20(15-22)19(2)29)14-12-25(24)32-27(33-26)21-9-6-13-30-16-21/h3-11,13,15-16,19H,12,14,17H2,1-2H3,(H,31,35)
InChIKeyAUPKDRYWNRRJDQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.13
Rot. Bonds4

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

N-[3-(1-fluoroethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 54583517) has the molecular formula C28H26FN5O and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[3-(1-fluoroethyl)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-fluoroethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID54583517
Molecular FormulaC28H26FN5O
Molecular Weight467.55 g/mol
Exact Mass467.21
IUPAC NameN-[3-(1-fluoroethyl)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)F)c1)CC2
InChIInChI=1S/C28H26FN5O/c1-18-7-3-4-11-23(18)26-24-17-34(28(35)31-22-10-5-8-20(15-22)19(2)29)14-12-25(24)32-27(33-26)21-9-6-13-30-16-21/h3-11,13,15-16,19H,12,14,17H2,1-2H3,(H,31,35)
InChIKeyAUPKDRYWNRRJDQ-UHFFFAOYSA-N
XLogP6.13
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-fluoroethyl)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-fluoroethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 54583517) is N-[3-(1-fluoroethyl)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-fluoroethyl)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-fluoroethyl)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)F)c1)CC2.
What is the InChIKey of N-[3-(1-fluoroethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is AUPKDRYWNRRJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O/c1-18-7-3-4-11-23(18)26-24-17-34(28(35)31-22-10-5-8-20(15-22)19(2)29)14-12-25(24)32-27(33-26)21-9-6-13-30-16-21/h3-11,13,15-16,19H,12,14,17H2,1-2H3,(H,31,35).
What are the key properties of N-[3-(1-fluoroethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[3-(1-fluoroethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-fluoroethyl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 54583517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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