(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane

C28H36N6O2 — CID 142039715

IUPAC(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane
SMILESCC.COc1nc(N[C@H](CC2CCCCC2)C(=O)NCc2ccc(C#N)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C26H30N6O2.C2H6/c1-34-26-30-23(16-24(31-26)32-13-5-6-14-32)29-22(15-19-7-3-2-4-8-19)25(33)28-18-21-11-9-20(17-27)10-12-21;1-2/h5-6,9-14,16,19,22H,2-4,7-8,15,18H2,1H3,(H,28,33)(H,29,30,31);1-2H3/t22-;/m1./s1
InChIKeyCJAAEXURVDLZHK-VZYDHVRKSA-N
MW488.64 g/mol
LogP5.24
Rot. Bonds9

About (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane

(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane (PubChem CID 142039715) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane.

Molecular Properties

Compound Name(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane
PubChem CID142039715
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane
SMILESCC.COc1nc(N[C@H](CC2CCCCC2)C(=O)NCc2ccc(C#N)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C26H30N6O2.C2H6/c1-34-26-30-23(16-24(31-26)32-13-5-6-14-32)29-22(15-19-7-3-2-4-8-19)25(33)28-18-21-11-9-20(17-27)10-12-21;1-2/h5-6,9-14,16,19,22H,2-4,7-8,15,18H2,1H3,(H,28,33)(H,29,30,31);1-2H3/t22-;/m1./s1
InChIKeyCJAAEXURVDLZHK-VZYDHVRKSA-N
XLogP5.24
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide
CID 142039873
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide
CID 20814562
3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814684
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122086
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
CID 59122241
(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122359
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 59122297
(2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 142039649
2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane
CID 142039932
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane
CID 142039654
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122176

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane?
The IUPAC name of (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane (CID 142039715) is (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane.
What is the SMILES notation for (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane?
The canonical SMILES for (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane is CC.COc1nc(N[C@H](CC2CCCCC2)C(=O)NCc2ccc(C#N)cc2)cc(-n2cccc2)n1.
What is the InChIKey of (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane?
The InChIKey is CJAAEXURVDLZHK-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H30N6O2.C2H6/c1-34-26-30-23(16-24(31-26)32-13-5-6-14-32)29-22(15-19-7-3-2-4-8-19)25(33)28-18-21-11-9-20(17-27)10-12-21;1-2/h5-6,9-14,16,19,22H,2-4,7-8,15,18H2,1H3,(H,28,33)(H,29,30,31);1-2H3/t22-;/m1./s1.
What are the key properties of (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane?
(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane has a molecular weight of 488.64 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane is sourced from PubChem (CID 142039715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).