2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

C26H31N5 — CID 159513913

IUPAC2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Cc2nc(NCCc3ccc4ccccc4n3)ncc2C#N)CC1(C)C
InChIInChI=1S/C26H31N5/c1-18-8-9-19(15-26(18,2)3)14-24-21(16-27)17-29-25(31-24)28-13-12-22-11-10-20-6-4-5-7-23(20)30-22/h4-7,10-11,17-19H,8-9,12-15H2,1-3H3,(H,28,29,31)/t18-,19-/m0/s1
InChIKeyKLWGINLIXCPIKC-OALUTQOASA-N
MW413.57 g/mol
LogP5.56
Rot. Bonds6

About 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 159513913) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
PubChem CID159513913
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC Name2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Cc2nc(NCCc3ccc4ccccc4n3)ncc2C#N)CC1(C)C
InChIInChI=1S/C26H31N5/c1-18-8-9-19(15-26(18,2)3)14-24-21(16-27)17-29-25(31-24)28-13-12-22-11-10-20-6-4-5-7-23(20)30-22/h4-7,10-11,17-19H,8-9,12-15H2,1-3H3,(H,28,29,31)/t18-,19-/m0/s1
InChIKeyKLWGINLIXCPIKC-OALUTQOASA-N
XLogP5.56
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 159513913) is 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is C[C@H]1CC[C@@H](Cc2nc(NCCc3ccc4ccccc4n3)ncc2C#N)CC1(C)C.
What is the InChIKey of 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is KLWGINLIXCPIKC-OALUTQOASA-N. The full InChI is InChI=1S/C26H31N5/c1-18-8-9-19(15-26(18,2)3)14-24-21(16-27)17-29-25(31-24)28-13-12-22-11-10-20-6-4-5-7-23(20)30-22/h4-7,10-11,17-19H,8-9,12-15H2,1-3H3,(H,28,29,31)/t18-,19-/m0/s1.
What are the key properties of 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 413.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159513913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).