1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one

C19H27N5O2 — CID 167806967

IUPAC1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one
SMILESCN(Cc1nccc(N)n1)C1CCCN(C(=O)CCc2ccoc2)CC1
InChIInChI=1S/C19H27N5O2/c1-23(13-18-21-9-6-17(20)22-18)16-3-2-10-24(11-7-16)19(25)5-4-15-8-12-26-14-15/h6,8-9,12,14,16H,2-5,7,10-11,13H2,1H3,(H2,20,21,22)
InChIKeySOOVLUWWHNZVOY-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.10
Rot. Bonds6

About 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one

1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one (PubChem CID 167806967) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one
PubChem CID167806967
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one
SMILESCN(Cc1nccc(N)n1)C1CCCN(C(=O)CCc2ccoc2)CC1
InChIInChI=1S/C19H27N5O2/c1-23(13-18-21-9-6-17(20)22-18)16-3-2-10-24(11-7-16)19(25)5-4-15-8-12-26-14-15/h6,8-9,12,14,16H,2-5,7,10-11,13H2,1H3,(H2,20,21,22)
InChIKeySOOVLUWWHNZVOY-UHFFFAOYSA-N
XLogP2.10
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one (CID 167806967) is 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one is CN(Cc1nccc(N)n1)C1CCCN(C(=O)CCc2ccoc2)CC1.
What is the InChIKey of 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one?
The InChIKey is SOOVLUWWHNZVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-23(13-18-21-9-6-17(20)22-18)16-3-2-10-24(11-7-16)19(25)5-4-15-8-12-26-14-15/h6,8-9,12,14,16H,2-5,7,10-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one?
1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one has a molecular weight of 357.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one is sourced from PubChem (CID 167806967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).