6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile

C32H31FN8 — CID 157315651

IUPAC6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile
SMILES[2H][C@@](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C32H31FN8/c1-32(2,3)18-38-30-22(13-34)16-37-31-27(23-14-35-19-36-15-23)11-20(12-28(30)31)10-26(21-4-6-24(33)7-5-21)29-17-41(40-39-29)25-8-9-25/h4-7,11-12,14-17,19,25-26H,8-10,18H2,1-3H3,(H,37,38)/t26-/m1/s1/i26D
InChIKeyYGHASGWBUSRNOF-GLXVQZRCSA-N
MW547.66 g/mol
LogP6.46
Rot. Bonds8

About 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile

6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile (PubChem CID 157315651) has the molecular formula C32H31FN8 and a molecular weight of 547.66 g/mol. Its IUPAC name is 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile
PubChem CID157315651
Molecular FormulaC32H31FN8
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC Name6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile
SMILES[2H][C@@](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
InChIInChI=1S/C32H31FN8/c1-32(2,3)18-38-30-22(13-34)16-37-31-27(23-14-35-19-36-15-23)11-20(12-28(30)31)10-26(21-4-6-24(33)7-5-21)29-17-41(40-39-29)25-8-9-25/h4-7,11-12,14-17,19,25-26H,8-10,18H2,1-3H3,(H,37,38)/t26-/m1/s1/i26D
InChIKeyYGHASGWBUSRNOF-GLXVQZRCSA-N
XLogP6.46
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The IUPAC name of 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile (CID 157315651) is 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile.
What is the SMILES notation for 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The canonical SMILES for 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile is [2H][C@@](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.
What is the InChIKey of 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The InChIKey is YGHASGWBUSRNOF-GLXVQZRCSA-N. The full InChI is InChI=1S/C32H31FN8/c1-32(2,3)18-38-30-22(13-34)16-37-31-27(23-14-35-19-36-15-23)11-20(12-28(30)31)10-26(21-4-6-24(33)7-5-21)29-17-41(40-39-29)25-8-9-25/h4-7,11-12,14-17,19,25-26H,8-10,18H2,1-3H3,(H,37,38)/t26-/m1/s1/i26D.
What are the key properties of 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?
6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile has a molecular weight of 547.66 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile is sourced from PubChem (CID 157315651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).