N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide

C32H28ClF3N6O4 — CID 162560711

IUPACN-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(COc1ccc(Nc2ncc3c(n2)CCN(C2=CC(NC(=O)c4cccc(C(F)(F)F)c4)=CCC2Cl)C3=O)cc1)NC1CC1
InChIInChI=1S/C32H28ClF3N6O4/c33-25-11-8-22(39-29(44)18-2-1-3-19(14-18)32(34,35)36)15-27(25)42-13-12-26-24(30(42)45)16-37-31(41-26)40-21-6-9-23(10-7-21)46-17-28(43)38-20-4-5-20/h1-3,6-10,14-16,20,25H,4-5,11-13,17H2,(H,38,43)(H,39,44)(H,37,40,41)
InChIKeyIYJSRAWIKSUDNZ-UHFFFAOYSA-N
MW653.06 g/mol
LogP5.10
Rot. Bonds9

About N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide

N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide (PubChem CID 162560711) has the molecular formula C32H28ClF3N6O4 and a molecular weight of 653.06 g/mol. Its IUPAC name is N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide
PubChem CID162560711
Molecular FormulaC32H28ClF3N6O4
Molecular Weight653.06 g/mol
Exact Mass652.18
IUPAC NameN-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(COc1ccc(Nc2ncc3c(n2)CCN(C2=CC(NC(=O)c4cccc(C(F)(F)F)c4)=CCC2Cl)C3=O)cc1)NC1CC1
InChIInChI=1S/C32H28ClF3N6O4/c33-25-11-8-22(39-29(44)18-2-1-3-19(14-18)32(34,35)36)15-27(25)42-13-12-26-24(30(42)45)16-37-31(41-26)40-21-6-9-23(10-7-21)46-17-28(43)38-20-4-5-20/h1-3,6-10,14-16,20,25H,4-5,11-13,17H2,(H,38,43)(H,39,44)(H,37,40,41)
InChIKeyIYJSRAWIKSUDNZ-UHFFFAOYSA-N
XLogP5.10
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.06
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[3-[[3-[6-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53348187
Ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate
CID 164619517
N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
Morpholino(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)phenyl)methanone
CID 44194685
2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155517127
2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 155523032
2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155528659
2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155561484
2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 164610960
N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 53372346
N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 134224388
(7-Methyl-4-((4-(trifluoromethoxy)phenyl)amino)-1,8-naphthyridin-3-yl)(morpholino)methanone
CID 49660493

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide (CID 162560711) is N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide is O=C(COc1ccc(Nc2ncc3c(n2)CCN(C2=CC(NC(=O)c4cccc(C(F)(F)F)c4)=CCC2Cl)C3=O)cc1)NC1CC1.
What is the InChIKey of N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is IYJSRAWIKSUDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N6O4/c33-25-11-8-22(39-29(44)18-2-1-3-19(14-18)32(34,35)36)15-27(25)42-13-12-26-24(30(42)45)16-37-31(41-26)40-21-6-9-23(10-7-21)46-17-28(43)38-20-4-5-20/h1-3,6-10,14-16,20,25H,4-5,11-13,17H2,(H,38,43)(H,39,44)(H,37,40,41).
What are the key properties of N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 653.06 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162560711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).