4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine

C17H25N5 — CID 91961000

IUPAC4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCCCCC3)nc(N3CCCC3)nc2[nH]1
InChIInChI=1S/C17H25N5/c1-13-12-14-15(18-13)19-17(22-10-6-7-11-22)20-16(14)21-8-4-2-3-5-9-21/h12H,2-11H2,1H3,(H,18,19,20)
InChIKeyVXTIDZAZUBXRFL-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.25
Rot. Bonds2

About 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine

4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 91961000) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID91961000
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCCCCC3)nc(N3CCCC3)nc2[nH]1
InChIInChI=1S/C17H25N5/c1-13-12-14-15(18-13)19-17(22-10-6-7-11-22)20-16(14)21-8-4-2-3-5-9-21/h12H,2-11H2,1H3,(H,18,19,20)
InChIKeyVXTIDZAZUBXRFL-UHFFFAOYSA-N
XLogP3.25
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-yl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 110430224
6-methyl-4-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 91960994
ethyl 1-(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 91960999
4-[6-methyl-4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 91961246
4-[6-methyl-4-(3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 91961244
6-methyl-N-(pyridin-2-ylmethyl)-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960947
N-(3,4-difluorophenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960952
4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 91960995
6-methyl-N-(1-pyridin-2-ylethyl)-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91961042
N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960829
N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960897
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 91961238

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine (CID 91961000) is 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine is Cc1cc2c(N3CCCCCC3)nc(N3CCCC3)nc2[nH]1.
What is the InChIKey of 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VXTIDZAZUBXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-13-12-14-15(18-13)19-17(22-10-6-7-11-22)20-16(14)21-8-4-2-3-5-9-21/h12H,2-11H2,1H3,(H,18,19,20).
What are the key properties of 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 299.42 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 91961000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).