7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C18H23N5 — CID 97381378

IUPAC7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1cncc(CN2CCc3ncnc(N4CCCC4)c3CC2)c1
InChIInChI=1S/C18H23N5/c1-2-9-23(8-1)18-16-5-10-22(11-6-17(16)20-14-21-18)13-15-4-3-7-19-12-15/h3-4,7,12,14H,1-2,5-6,8-11,13H2
InChIKeyKJXHYPJXBDBSAM-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.07
Rot. Bonds3

About 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97381378) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97381378
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1cncc(CN2CCc3ncnc(N4CCCC4)c3CC2)c1
InChIInChI=1S/C18H23N5/c1-2-9-23(8-1)18-16-5-10-22(11-6-17(16)20-14-21-18)13-15-4-3-7-19-12-15/h3-4,7,12,14H,1-2,5-6,8-11,13H2
InChIKeyKJXHYPJXBDBSAM-UHFFFAOYSA-N
XLogP2.07
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 56900440
N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 95892113
4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 56917008
4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155850054
4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
CID 72844074
7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one
CID 163348419
6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 42199545
9-ethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purine
CID 166601592
3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11574326
1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
CID 56910614

Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97381378) is 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is c1cncc(CN2CCc3ncnc(N4CCCC4)c3CC2)c1.
What is the InChIKey of 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is KJXHYPJXBDBSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-2-9-23(8-1)18-16-5-10-22(11-6-17(16)20-14-21-18)13-15-4-3-7-19-12-15/h3-4,7,12,14H,1-2,5-6,8-11,13H2.
What are the key properties of 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 309.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97381378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).