7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine

C18H24N6 — CID 56910655

IUPAC7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine
SMILESNc1nc2c(c(N3CCCC3)n1)CCN(Cc1ccccn1)CC2
InChIInChI=1S/C18H24N6/c19-18-21-16-7-12-23(13-14-5-1-2-8-20-14)11-6-15(16)17(22-18)24-9-3-4-10-24/h1-2,5,8H,3-4,6-7,9-13H2,(H2,19,21,22)
InChIKeyYKKKLJIEVGUZEZ-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.65
Rot. Bonds3

About 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine

7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine (PubChem CID 56910655) has the molecular formula C18H24N6 and a molecular weight of 324.43 g/mol. Its IUPAC name is 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine
PubChem CID56910655
Molecular FormulaC18H24N6
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Name7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine
SMILESNc1nc2c(c(N3CCCC3)n1)CCN(Cc1ccccn1)CC2
InChIInChI=1S/C18H24N6/c19-18-21-16-7-12-23(13-14-5-1-2-8-20-14)11-6-15(16)17(22-18)24-9-3-4-10-24/h1-2,5,8H,3-4,6-7,9-13H2,(H2,19,21,22)
InChIKeyYKKKLJIEVGUZEZ-UHFFFAOYSA-N
XLogP1.65
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azepan-1-yl)-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 45247518
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19626880
2-(piperidin-1-ylmethyl)-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97382059
6-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916430
6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519428
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 47052276
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 171335389
2-pyridin-2-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931669
3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19627843
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378

Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine?
The IUPAC name of 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine (CID 56910655) is 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine is Nc1nc2c(c(N3CCCC3)n1)CCN(Cc1ccccn1)CC2.
What is the InChIKey of 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine?
The InChIKey is YKKKLJIEVGUZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6/c19-18-21-16-7-12-23(13-14-5-1-2-8-20-14)11-6-15(16)17(22-18)24-9-3-4-10-24/h1-2,5,8H,3-4,6-7,9-13H2,(H2,19,21,22).
What are the key properties of 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine?
7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine has a molecular weight of 324.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 56910655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).