2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C18H23ClN6 — CID 169170033

IUPAC2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESClCC12CC(C1)N(c1nccc(Nc3cc(C4CCCC4)[nH]n3)n1)C2
InChIInChI=1S/C18H23ClN6/c19-10-18-8-13(9-18)25(11-18)17-20-6-5-15(22-17)21-16-7-14(23-24-16)12-3-1-2-4-12/h5-7,12-13H,1-4,8-11H2,(H2,20,21,22,23,24)
InChIKeyGLTRKGNFQZGYAR-UHFFFAOYSA-N
MW358.88 g/mol
LogP3.81
Rot. Bonds5

About 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 169170033) has the molecular formula C18H23ClN6 and a molecular weight of 358.88 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID169170033
Molecular FormulaC18H23ClN6
Molecular Weight358.88 g/mol
Exact Mass358.17
IUPAC Name2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESClCC12CC(C1)N(c1nccc(Nc3cc(C4CCCC4)[nH]n3)n1)C2
InChIInChI=1S/C18H23ClN6/c19-10-18-8-13(9-18)25(11-18)17-20-6-5-15(22-17)21-16-7-14(23-24-16)12-3-1-2-4-12/h5-7,12-13H,1-4,8-11H2,(H2,20,21,22,23,24)
InChIKeyGLTRKGNFQZGYAR-UHFFFAOYSA-N
XLogP3.81
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
CID 169170036
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylaminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-amine
CID 169160107
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(morpholin-4-ylmethyl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
CID 169170249
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
CID 170131491
2-[5-(aminomethyl)-3-fluoro-3-methylpiperidin-1-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 169170320
1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
CID 176763080
1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
CID 176763137
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidin-4-amine
CID 169160087
1-[2-[4-[2-(5-cyclopropyl-1H-pyrazol-3-yl)propan-2-yl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
CID 176763146
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(1-cyclopropylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 171637789
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 169170094
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 162002433

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 169170033) is 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine is ClCC12CC(C1)N(c1nccc(Nc3cc(C4CCCC4)[nH]n3)n1)C2.
What is the InChIKey of 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is GLTRKGNFQZGYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6/c19-10-18-8-13(9-18)25(11-18)17-20-6-5-15(22-17)21-16-7-14(23-24-16)12-3-1-2-4-12/h5-7,12-13H,1-4,8-11H2,(H2,20,21,22,23,24).
What are the key properties of 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 358.88 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-azabicyclo[2.1.1]hexan-2-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 169170033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).