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

C20H28N6 — CID 170131200

IUPAC1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
SMILESCNCC12CC(C1)N(c1nccc(Cc3cc(C4CCCC4)n[nH]3)n1)C2
InChIInChI=1S/C20H28N6/c1-21-12-20-10-17(11-20)26(13-20)19-22-7-6-15(23-19)8-16-9-18(25-24-16)14-4-2-3-5-14/h6-7,9,14,17,21H,2-5,8,10-13H2,1H3,(H,24,25)
InChIKeyOXVSLJBGOPFDGK-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.64
Rot. Bonds6

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

1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine (PubChem CID 170131200) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
PubChem CID170131200
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
SMILESCNCC12CC(C1)N(c1nccc(Cc3cc(C4CCCC4)n[nH]3)n1)C2
InChIInChI=1S/C20H28N6/c1-21-12-20-10-17(11-20)26(13-20)19-22-7-6-15(23-19)8-16-9-18(25-24-16)14-4-2-3-5-14/h6-7,9,14,17,21H,2-5,8,10-13H2,1H3,(H,24,25)
InChIKeyOXVSLJBGOPFDGK-UHFFFAOYSA-N
XLogP2.64
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine (CID 170131200) is 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine is CNCC12CC(C1)N(c1nccc(Cc3cc(C4CCCC4)n[nH]3)n1)C2.
What is the InChIKey of 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine?
The InChIKey is OXVSLJBGOPFDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-21-12-20-10-17(11-20)26(13-20)19-22-7-6-15(23-19)8-16-9-18(25-24-16)14-4-2-3-5-14/h6-7,9,14,17,21H,2-5,8,10-13H2,1H3,(H,24,25).
What are the key properties of 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine?
1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine has a molecular weight of 352.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-cyclopentyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine is sourced from PubChem (CID 170131200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).