2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C20H22N6O — CID 167824767

IUPAC2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(c1ncc(C(=O)N3CCC(N)CC3)cn1)C2
InChIInChI=1S/C20H22N6O/c21-10-14-1-2-16-13-26(6-3-15(16)9-14)20-23-11-17(12-24-20)19(27)25-7-4-18(22)5-8-25/h1-2,9,11-12,18H,3-8,13,22H2
InChIKeyVOXPBRGTDLARIS-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.47
Rot. Bonds2

About 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 167824767) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID167824767
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(c1ncc(C(=O)N3CCC(N)CC3)cn1)C2
InChIInChI=1S/C20H22N6O/c21-10-14-1-2-16-13-26(6-3-15(16)9-14)20-23-11-17(12-24-20)19(27)25-7-4-18(22)5-8-25/h1-2,9,11-12,18H,3-8,13,22H2
InChIKeyVOXPBRGTDLARIS-UHFFFAOYSA-N
XLogP1.47
TPSA99.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 167824767) is 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is N#Cc1ccc2c(c1)CCN(c1ncc(C(=O)N3CCC(N)CC3)cn1)C2.
What is the InChIKey of 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is VOXPBRGTDLARIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c21-10-14-1-2-16-13-26(6-3-15(16)9-14)20-23-11-17(12-24-20)19(27)25-7-4-18(22)5-8-25/h1-2,9,11-12,18H,3-8,13,22H2.
What are the key properties of 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 362.44 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminopiperidine-1-carbonyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 167824767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).