3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid

C32H40F3N5O8P2 — CID 87326372

IUPAC3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid
SMILESCCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3c(=O)c(C)cn4C(CC)(CC)P(=O)(O)O)n2)c(OC)c1)OCC
InChIInChI=1S/C32H40F3N5O8P2/c1-7-31(8-2,50(43,44)45)40-18-20(5)28(41)27-24(12-11-13-25(27)40)37-29-22(32(33,34)35)17-36-30(39-29)38-23-15-14-21(16-26(23)46-6)19-49(42,47-9-3)48-10-4/h11-18H,7-10,19H2,1-6H3,(H2,43,44,45)(H2,36,37,38,39)
InChIKeyICFKHXOZCJAZFE-UHFFFAOYSA-N
MW741.64 g/mol
LogP8.03
Rot. Bonds15

About 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid

3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid (PubChem CID 87326372) has the molecular formula C32H40F3N5O8P2 and a molecular weight of 741.64 g/mol. Its IUPAC name is 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid
PubChem CID87326372
Molecular FormulaC32H40F3N5O8P2
Molecular Weight741.64 g/mol
Exact Mass741.23
IUPAC Name3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid
SMILESCCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3c(=O)c(C)cn4C(CC)(CC)P(=O)(O)O)n2)c(OC)c1)OCC
InChIInChI=1S/C32H40F3N5O8P2/c1-7-31(8-2,50(43,44)45)40-18-20(5)28(41)27-24(12-11-13-25(27)40)37-29-22(32(33,34)35)17-36-30(39-29)38-23-15-14-21(16-26(23)46-6)19-49(42,47-9-3)48-10-4/h11-18H,7-10,19H2,1-6H3,(H2,43,44,45)(H2,36,37,38,39)
InChIKeyICFKHXOZCJAZFE-UHFFFAOYSA-N
XLogP8.03
TPSA174.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.64
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid
CID 67255162
2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
CID 58293009
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one
CID 58292931
cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol
CID 123623844
[4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclohexyl]oxymethyl dihydrogen phosphate
CID 123796689
ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 58293068
6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide
CID 86697773
[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone
CID 123584631
7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 58292959
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one
CID 90755665
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 58292954
[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480080

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid (CID 87326372) is 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3c(=O)c(C)cn4C(CC)(CC)P(=O)(O)O)n2)c(OC)c1)OCC.
What is the InChIKey of 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid?
The InChIKey is ICFKHXOZCJAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N5O8P2/c1-7-31(8-2,50(43,44)45)40-18-20(5)28(41)27-24(12-11-13-25(27)40)37-29-22(32(33,34)35)17-36-30(39-29)38-23-15-14-21(16-26(23)46-6)19-49(42,47-9-3)48-10-4/h11-18H,7-10,19H2,1-6H3,(H2,43,44,45)(H2,36,37,38,39).
What are the key properties of 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid?
3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid has a molecular weight of 741.64 g/mol, XLogP of 8.03, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 87326372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).