7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde

C33H41F3N5O3P — CID 174722385

IUPAC7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCCP(=O)(CCC)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(O)CC4)c4c3C(C=O)N(C)C4)n2)cc1
InChIInChI=1S/C33H41F3N5O3P/c1-4-16-45(44,17-5-2)24-12-8-22(9-13-24)38-32-37-18-27(33(34,35)36)31(40-32)39-28-15-14-25(21-6-10-23(43)11-7-21)26-19-41(3)29(20-42)30(26)28/h8-9,12-15,18,20-21,23,29,43H,4-7,10-11,16-17,19H2,1-3H3,(H2,37,38,39,40)
InChIKeyXOHFRHFMGMUERS-UHFFFAOYSA-N
MW643.69 g/mol
LogP7.49
Rot. Bonds11

About 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde

7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174722385) has the molecular formula C33H41F3N5O3P and a molecular weight of 643.69 g/mol. Its IUPAC name is 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174722385
Molecular FormulaC33H41F3N5O3P
Molecular Weight643.69 g/mol
Exact Mass643.29
IUPAC Name7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCCP(=O)(CCC)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(O)CC4)c4c3C(C=O)N(C)C4)n2)cc1
InChIInChI=1S/C33H41F3N5O3P/c1-4-16-45(44,17-5-2)24-12-8-22(9-13-24)38-32-37-18-27(33(34,35)36)31(40-32)39-28-15-14-25(21-6-10-23(43)11-7-21)26-19-41(3)29(20-42)30(26)28/h8-9,12-15,18,20-21,23,29,43H,4-7,10-11,16-17,19H2,1-3H3,(H2,37,38,39,40)
InChIKeyXOHFRHFMGMUERS-UHFFFAOYSA-N
XLogP7.49
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[2-(3-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174722179
[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid
CID 89431703
[4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67482000
bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride
CID 89431803
7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one
CID 58293053
diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium
CID 162588146
7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methylisoindol-1-ol
CID 123915850
3-[4-[[4-[(7-cyano-2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
CID 67253375
4-[7-[[2-[[6-(diethoxyphosphorylmethyl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexane-1-carboxylic acid
CID 58293000
4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
CID 44563101
2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 88853945
4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 58292897

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde (CID 174722385) is 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde is CCCP(=O)(CCC)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCC(O)CC4)c4c3C(C=O)N(C)C4)n2)cc1.
What is the InChIKey of 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is XOHFRHFMGMUERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N5O3P/c1-4-16-45(44,17-5-2)24-12-8-22(9-13-24)38-32-37-18-27(33(34,35)36)31(40-32)39-28-15-14-25(21-6-10-23(43)11-7-21)26-19-41(3)29(20-42)30(26)28/h8-9,12-15,18,20-21,23,29,43H,4-7,10-11,16-17,19H2,1-3H3,(H2,37,38,39,40).
What are the key properties of 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde?
7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 643.69 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-dipropylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-(4-hydroxycyclohexyl)-2-methyl-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174722385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).