4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

C20H20FN7 — CID 142606364

IUPAC4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc(F)c1
InChIInChI=1S/C20H20FN7/c1-14-12-27(6-7-28(14)18-5-3-4-17(21)8-18)20-15(9-22)10-23-19(25-20)16-11-24-26(2)13-16/h3-5,8,10-11,13-14H,6-7,12H2,1-2H3/t14-/m1/s1
InChIKeyQEFMJVCBMXAFTB-CQSZACIVSA-N
MW377.43 g/mol
LogP2.60
Rot. Bonds3

About 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (PubChem CID 142606364) has the molecular formula C20H20FN7 and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
PubChem CID142606364
Molecular FormulaC20H20FN7
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc(F)c1
InChIInChI=1S/C20H20FN7/c1-14-12-27(6-7-28(14)18-5-3-4-17(21)8-18)20-15(9-22)10-23-19(25-20)16-11-24-26(2)13-16/h3-5,8,10-11,13-14H,6-7,12H2,1-2H3/t14-/m1/s1
InChIKeyQEFMJVCBMXAFTB-CQSZACIVSA-N
XLogP2.60
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (CID 142606364) is 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc(F)c1.
What is the InChIKey of 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is QEFMJVCBMXAFTB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20FN7/c1-14-12-27(6-7-28(14)18-5-3-4-17(21)8-18)20-15(9-22)10-23-19(25-20)16-11-24-26(2)13-16/h3-5,8,10-11,13-14H,6-7,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 377.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 142606364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).