(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide

C29H35N7O2 — CID 59122241

IUPAC(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
SMILES[C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C29H35N7O2/c1-30-24-11-9-23(10-12-24)21-31-28(37)25(19-22-7-3-2-4-8-22)32-26-20-27(35-13-5-6-14-35)34-29(33-26)36-15-17-38-18-16-36/h5-6,9-14,20,22,25H,2-4,7-8,15-19,21H2,(H,31,37)(H,32,33,34)/t25-/m1/s1
InChIKeyOPTOSPIIZYCWFA-RUZDIDTESA-N
MW513.65 g/mol
LogP4.72
Rot. Bonds9

About (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide

(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide (PubChem CID 59122241) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide.

Molecular Properties

Compound Name(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
PubChem CID59122241
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
SMILES[C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C29H35N7O2/c1-30-24-11-9-23(10-12-24)21-31-28(37)25(19-22-7-3-2-4-8-22)32-26-20-27(35-13-5-6-14-35)34-29(33-26)36-15-17-38-18-16-36/h5-6,9-14,20,22,25H,2-4,7-8,15-19,21H2,(H,31,37)(H,32,33,34)/t25-/m1/s1
InChIKeyOPTOSPIIZYCWFA-RUZDIDTESA-N
XLogP4.72
TPSA88.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 59122297
(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122359
2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide
CID 20814504
(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122176
3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814614
3-cyclohexyl-2-[[6-imidazol-1-yl-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814615
3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814589
(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane
CID 142039715
3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide
CID 20814652
(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide
CID 142039873

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide?
The IUPAC name of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide (CID 59122241) is (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide.
What is the SMILES notation for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide?
The canonical SMILES for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide is [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide?
The InChIKey is OPTOSPIIZYCWFA-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35N7O2/c1-30-24-11-9-23(10-12-24)21-31-28(37)25(19-22-7-3-2-4-8-22)32-26-20-27(35-13-5-6-14-35)34-29(33-26)36-15-17-38-18-16-36/h5-6,9-14,20,22,25H,2-4,7-8,15-19,21H2,(H,31,37)(H,32,33,34)/t25-/m1/s1.
What are the key properties of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide?
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide has a molecular weight of 513.65 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide is sourced from PubChem (CID 59122241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).