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

C20H27FN6 — CID 176763080

IUPAC1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
SMILESCNCC12CC(C1)N(c1nccc(C(F)c3cc(C4CCCC4)[nH]n3)n1)C2
InChIInChI=1S/C20H27FN6/c1-22-11-20-9-14(10-20)27(12-20)19-23-7-6-15(24-19)18(21)17-8-16(25-26-17)13-4-2-3-5-13/h6-8,13-14,18,22H,2-5,9-12H2,1H3,(H,25,26)
InChIKeyCNQXZWRPCHBHQZ-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.10
Rot. Bonds6

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

1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine (PubChem CID 176763080) has the molecular formula C20H27FN6 and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
PubChem CID176763080
Molecular FormulaC20H27FN6
Molecular Weight370.48 g/mol
Exact Mass370.23
IUPAC Name1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
SMILESCNCC12CC(C1)N(c1nccc(C(F)c3cc(C4CCCC4)[nH]n3)n1)C2
InChIInChI=1S/C20H27FN6/c1-22-11-20-9-14(10-20)27(12-20)19-23-7-6-15(24-19)18(21)17-8-16(25-26-17)13-4-2-3-5-13/h6-8,13-14,18,22H,2-5,9-12H2,1H3,(H,25,26)
InChIKeyCNQXZWRPCHBHQZ-UHFFFAOYSA-N
XLogP3.10
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine?
The IUPAC name of 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) is 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine is CNCC12CC(C1)N(c1nccc(C(F)c3cc(C4CCCC4)[nH]n3)n1)C2.
What is the InChIKey of 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine?
The InChIKey is CNQXZWRPCHBHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6/c1-22-11-20-9-14(10-20)27(12-20)19-23-7-6-15(24-19)18(21)17-8-16(25-26-17)13-4-2-3-5-13/h6-8,13-14,18,22H,2-5,9-12H2,1H3,(H,25,26).
What are the key properties of 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine?
1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine has a molecular weight of 370.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-fluoromethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine is sourced from PubChem (CID 176763080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).