6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide

C27H31N5O3 — CID 125019552

IUPAC6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccccc4OC)nc3)CC2)ncn1
InChIInChI=1S/C27H31N5O3/c1-28-26(33)24-16-23(30-18-31-24)14-19-6-5-12-32(13-11-19)27(34)21-9-10-22(29-17-21)15-20-7-3-4-8-25(20)35-2/h3-4,7-10,16-19H,5-6,11-15H2,1-2H3,(H,28,33)/t19-/m1/s1
InChIKeyXWUBUUDTFYWWNQ-LJQANCHMSA-N
MW473.58 g/mol
LogP3.32
Rot. Bonds7

About 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide

6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 125019552) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
PubChem CID125019552
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccccc4OC)nc3)CC2)ncn1
InChIInChI=1S/C27H31N5O3/c1-28-26(33)24-16-23(30-18-31-24)14-19-6-5-12-32(13-11-19)27(34)21-9-10-22(29-17-21)15-20-7-3-4-8-25(20)35-2/h3-4,7-10,16-19H,5-6,11-15H2,1-2H3,(H,28,33)/t19-/m1/s1
InChIKeyXWUBUUDTFYWWNQ-LJQANCHMSA-N
XLogP3.32
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124993100
6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124986245
6-[[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124996307
N-methyl-6-[[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 125001293
[6-[(2-fluorophenyl)methyl]-3-pyridinyl]-[(4S)-4-hydroxyazepan-1-yl]methanone
CID 125015399
[6-[(2-methoxyphenyl)methyl]-3-pyridinyl]-[(3S)-3-[3-(1-methylimidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 124961482
(6-benzyl-3-pyridinyl)-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 129458490
N-methyl-6-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 124975028
[6-[(2-methoxyphenyl)methyl]-3-pyridinyl]-[4-[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110152211
(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124954356
6-[[(4R)-1-(cyclobutanecarbonyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947519
(2R)-4-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]-2-methylmorpholine-2-carboxamide
CID 125021701

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide (CID 125019552) is 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccccc4OC)nc3)CC2)ncn1.
What is the InChIKey of 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is XWUBUUDTFYWWNQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-28-26(33)24-16-23(30-18-31-24)14-19-6-5-12-32(13-11-19)27(34)21-9-10-22(29-17-21)15-20-7-3-4-8-25(20)35-2/h3-4,7-10,16-19H,5-6,11-15H2,1-2H3,(H,28,33)/t19-/m1/s1.
What are the key properties of 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-1-[6-[(2-methoxyphenyl)methyl]pyridine-3-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 125019552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).