3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine

C18H18ClN5 — CID 154878532

IUPAC3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine
SMILESClc1cc2ccccc2c(NC2CCCN(c3ncccn3)C2)n1
InChIInChI=1S/C18H18ClN5/c19-16-11-13-5-1-2-7-15(13)17(23-16)22-14-6-3-10-24(12-14)18-20-8-4-9-21-18/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,22,23)
InChIKeyMHRRDOKWDMQQLJ-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.76
Rot. Bonds3

About 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine

3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine (PubChem CID 154878532) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine
PubChem CID154878532
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine
SMILESClc1cc2ccccc2c(NC2CCCN(c3ncccn3)C2)n1
InChIInChI=1S/C18H18ClN5/c19-16-11-13-5-1-2-7-15(13)17(23-16)22-14-6-3-10-24(12-14)18-20-8-4-9-21-18/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,22,23)
InChIKeyMHRRDOKWDMQQLJ-UHFFFAOYSA-N
XLogP3.76
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-phenyl-1-pyrimidin-2-ylpiperidin-3-amine
CID 97226290
1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide
CID 95580335
N-cyclohexyl-1-pyrimidin-2-ylpiperidin-3-amine
CID 43728828
N-[(3S)-1-pyridazin-3-ylpiperidin-3-yl]quinazolin-4-amine
CID 95599796
2-naphthalen-2-yl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 94100658
N-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]quinazolin-4-amine
CID 95599795
(3R)-N-[(5-chlorofuran-2-yl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 93318901
(3R)-N-[(2-methoxyquinolin-3-yl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 42508304
2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032537
2-(3-chlorophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 42592251
N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43728865
N-(1-naphthalen-1-ylethyl)-1-pyrimidin-2-ylpyrrolidin-3-amine
CID 67408270

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine?
The IUPAC name of 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine (CID 154878532) is 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine.
What is the SMILES notation for 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine?
The canonical SMILES for 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine is Clc1cc2ccccc2c(NC2CCCN(c3ncccn3)C2)n1.
What is the InChIKey of 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine?
The InChIKey is MHRRDOKWDMQQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c19-16-11-13-5-1-2-7-15(13)17(23-16)22-14-6-3-10-24(12-14)18-20-8-4-9-21-18/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,22,23).
What are the key properties of 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine?
3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine has a molecular weight of 339.83 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine is sourced from PubChem (CID 154878532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).