N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide

C32H26ClF3N6O4 — CID 67329252

IUPACN-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide
SMILESNC(=O)C(Oc1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3=O)cc1)C1CC1
InChIInChI=1S/C32H26ClF3N6O4/c33-24-11-8-21(39-29(44)18-2-1-3-19(14-18)32(34,35)36)15-26(24)42-13-12-25-23(30(42)45)16-38-31(41-25)40-20-6-9-22(10-7-20)46-27(28(37)43)17-4-5-17/h1-3,6-11,14-17,27H,4-5,12-13H2,(H2,37,43)(H,39,44)(H,38,40,41)
InChIKeyDRUZUNLGBCVCGV-UHFFFAOYSA-N
MW651.05 g/mol
LogP5.99
Rot. Bonds9

About N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide (PubChem CID 67329252) has the molecular formula C32H26ClF3N6O4 and a molecular weight of 651.05 g/mol. Its IUPAC name is N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide
PubChem CID67329252
Molecular FormulaC32H26ClF3N6O4
Molecular Weight651.05 g/mol
Exact Mass650.17
IUPAC NameN-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide
SMILESNC(=O)C(Oc1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3=O)cc1)C1CC1
InChIInChI=1S/C32H26ClF3N6O4/c33-24-11-8-21(39-29(44)18-2-1-3-19(14-18)32(34,35)36)15-26(24)42-13-12-25-23(30(42)45)16-38-31(41-25)40-20-6-9-22(10-7-20)46-27(28(37)43)17-4-5-17/h1-3,6-11,14-17,27H,4-5,12-13H2,(H2,37,43)(H,39,44)(H,38,40,41)
InChIKeyDRUZUNLGBCVCGV-UHFFFAOYSA-N
XLogP5.99
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.05
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide (CID 67329252) is N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide is NC(=O)C(Oc1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3=O)cc1)C1CC1.
What is the InChIKey of N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DRUZUNLGBCVCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N6O4/c33-24-11-8-21(39-29(44)18-2-1-3-19(14-18)32(34,35)36)15-26(24)42-13-12-25-23(30(42)45)16-38-31(41-25)40-20-6-9-22(10-7-20)46-27(28(37)43)17-4-5-17/h1-3,6-11,14-17,27H,4-5,12-13H2,(H2,37,43)(H,39,44)(H,38,40,41).
What are the key properties of N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 651.05 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(2-amino-1-cyclopropyl-2-oxoethoxy)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67329252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).