7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C17H24N6O — CID 97467000

IUPAC7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCOc1cc(N2CCc3ncc(CN4CCCC4)n3CC2)ncn1
InChIInChI=1S/C17H24N6O/c1-24-17-10-16(19-13-20-17)22-7-4-15-18-11-14(23(15)9-8-22)12-21-5-2-3-6-21/h10-11,13H,2-9,12H2,1H3
InChIKeyHLTFKFOCBGDKKS-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.34
Rot. Bonds4

About 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467000) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467000
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCOc1cc(N2CCc3ncc(CN4CCCC4)n3CC2)ncn1
InChIInChI=1S/C17H24N6O/c1-24-17-10-16(19-13-20-17)22-7-4-15-18-11-14(23(15)9-8-22)12-21-5-2-3-6-21/h10-11,13H,2-9,12H2,1H3
InChIKeyHLTFKFOCBGDKKS-UHFFFAOYSA-N
XLogP1.34
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467000) is 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is COc1cc(N2CCc3ncc(CN4CCCC4)n3CC2)ncn1.
What is the InChIKey of 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is HLTFKFOCBGDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-24-17-10-16(19-13-20-17)22-7-4-15-18-11-14(23(15)9-8-22)12-21-5-2-3-6-21/h10-11,13H,2-9,12H2,1H3.
What are the key properties of 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 328.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).