(3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone

C20H23N7O — CID 134705814

IUPAC(3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1cncc1C(=O)N1CCCN(Cc2cnc(-c3ccccn3)nc2)CC1
InChIInChI=1S/C20H23N7O/c1-25-15-21-13-18(25)20(28)27-8-4-7-26(9-10-27)14-16-11-23-19(24-12-16)17-5-2-3-6-22-17/h2-3,5-6,11-13,15H,4,7-10,14H2,1H3
InChIKeyACYDVVZMSBNXQH-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.62
Rot. Bonds4

About (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone

(3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 134705814) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID134705814
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name(3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1cncc1C(=O)N1CCCN(Cc2cnc(-c3ccccn3)nc2)CC1
InChIInChI=1S/C20H23N7O/c1-25-15-21-13-18(25)20(28)27-8-4-7-26(9-10-27)14-16-11-23-19(24-12-16)17-5-2-3-6-22-17/h2-3,5-6,11-13,15H,4,7-10,14H2,1H3
InChIKeyACYDVVZMSBNXQH-UHFFFAOYSA-N
XLogP1.62
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 134698702
2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine
CID 77091403
methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50981247
[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 134710577
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 100647026
(5-pyridin-2-ylimidazol-1-yl) 4-benzylpiperazine-1-carboxylate
CID 57455824
(3S)-3-amino-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95199285
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70788915
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 23966161
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 134705814) is (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone is Cn1cncc1C(=O)N1CCCN(Cc2cnc(-c3ccccn3)nc2)CC1.
What is the InChIKey of (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ACYDVVZMSBNXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-25-15-21-13-18(25)20(28)27-8-4-7-26(9-10-27)14-16-11-23-19(24-12-16)17-5-2-3-6-22-17/h2-3,5-6,11-13,15H,4,7-10,14H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
(3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 377.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134705814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).