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

C29H35F3N6O2 — CID 59122390

IUPAC(2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2cccc2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H35F3N6O2/c30-29(31,32)23-10-8-22(9-11-23)20-33-27(39)24(18-21-6-2-1-3-7-21)34-25-19-26(37-12-4-5-13-37)36-28(35-25)38-14-16-40-17-15-38/h4-5,8-13,19,21,24H,1-3,6-7,14-18,20H2,(H,33,39)(H,34,35,36)/t24-/m1/s1
InChIKeyCYTULEGSNSVNFU-XMMPIXPASA-N
MW556.63 g/mol
LogP5.19
Rot. Bonds9

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

(2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 59122390) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID59122390
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Name(2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2cccc2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H35F3N6O2/c30-29(31,32)23-10-8-22(9-11-23)20-33-27(39)24(18-21-6-2-1-3-7-21)34-25-19-26(37-12-4-5-13-37)36-28(35-25)38-14-16-40-17-15-38/h4-5,8-13,19,21,24H,1-3,6-7,14-18,20H2,(H,33,39)(H,34,35,36)/t24-/m1/s1
InChIKeyCYTULEGSNSVNFU-XMMPIXPASA-N
XLogP5.19
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide with MolForge

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Related Compounds

XL019
CID 57990869
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
(3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide
CID 42609700
(2r)-N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]pyrrolidine-2-Carboxamide
CID 57991377
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
(2R)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 57990969
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide
CID 44237041
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-morpholin-4-ylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23657089
(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one
CID 134150279
N-(bis(4-fluorophenyl)methyl)-2-(1-((1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11505089
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-2-piperidineacetamide
CID 16116294

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 59122390) is (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H](CC1CCCCC1)Nc1cc(-n2cccc2)nc(N2CCOCC2)n1.
What is the InChIKey of (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is CYTULEGSNSVNFU-XMMPIXPASA-N. The full InChI is InChI=1S/C29H35F3N6O2/c30-29(31,32)23-10-8-22(9-11-23)20-33-27(39)24(18-21-6-2-1-3-7-21)34-25-19-26(37-12-4-5-13-37)36-28(35-25)38-14-16-40-17-15-38/h4-5,8-13,19,21,24H,1-3,6-7,14-18,20H2,(H,33,39)(H,34,35,36)/t24-/m1/s1.
What are the key properties of (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
(2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 556.63 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclohexyl-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 59122390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).