(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide

C29H40N6O2 — CID 58630544

IUPAC(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide
SMILESCCOCCCNC(=O)[C@H](CC1CCCCC1)Nc1cc(CCc2ccccc2)nc(-n2ccnc2)n1
InChIInChI=1S/C29H40N6O2/c1-2-37-19-9-16-31-28(36)26(20-24-12-7-4-8-13-24)33-27-21-25(15-14-23-10-5-3-6-11-23)32-29(34-27)35-18-17-30-22-35/h3,5-6,10-11,17-18,21-22,24,26H,2,4,7-9,12-16,19-20H2,1H3,(H,31,36)(H,32,33,34)/t26-/m0/s1
InChIKeyQTXXVMUHHIOCNK-SANMLTNESA-N
MW504.68 g/mol
LogP4.74
Rot. Bonds14

About (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide

(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide (PubChem CID 58630544) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide
PubChem CID58630544
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC Name(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide
SMILESCCOCCCNC(=O)[C@H](CC1CCCCC1)Nc1cc(CCc2ccccc2)nc(-n2ccnc2)n1
InChIInChI=1S/C29H40N6O2/c1-2-37-19-9-16-31-28(36)26(20-24-12-7-4-8-13-24)33-27-21-25(15-14-23-10-5-3-6-11-23)32-29(34-27)35-18-17-30-22-35/h3,5-6,10-11,17-18,21-22,24,26H,2,4,7-9,12-16,19-20H2,1H3,(H,31,36)(H,32,33,34)/t26-/m0/s1
InChIKeyQTXXVMUHHIOCNK-SANMLTNESA-N
XLogP4.74
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide
CID 23568623
2-[[6-(cyclohexyloxymethyl)-2-imidazol-1-ylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
CID 23568629
(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122364
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814435
(2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59122142
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
CID 20814436
N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide
CID 59122100
(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122176
3-cyclohexyl-2-[[6-imidazol-1-yl-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814615
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide (CID 58630544) is (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide is CCOCCCNC(=O)[C@H](CC1CCCCC1)Nc1cc(CCc2ccccc2)nc(-n2ccnc2)n1.
What is the InChIKey of (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide?
The InChIKey is QTXXVMUHHIOCNK-SANMLTNESA-N. The full InChI is InChI=1S/C29H40N6O2/c1-2-37-19-9-16-31-28(36)26(20-24-12-7-4-8-13-24)33-27-21-25(15-14-23-10-5-3-6-11-23)32-29(34-27)35-18-17-30-22-35/h3,5-6,10-11,17-18,21-22,24,26H,2,4,7-9,12-16,19-20H2,1H3,(H,31,36)(H,32,33,34)/t26-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide?
(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide has a molecular weight of 504.68 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 58630544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).