4-chloro-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

C34H32ClF3N6O3 — CID 71183790

IUPAC4-chloro-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
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1=O
InChIInChI=1S/C34H32ClF3N6O3/c1-21-4-6-24(40-31(45)22-5-11-28(35)27(18-22)34(36,37)38)19-30(21)44-15-12-29-26(32(44)46)20-39-33(42-29)41-23-7-9-25(10-8-23)47-17-16-43-13-2-3-14-43/h4-11,18-20H,2-3,12-17H2,1H3,(H,40,45)(H,39,41,42)
InChIKeyMMXFKTXYDQUBPO-UHFFFAOYSA-N
MW665.12 g/mol
LogP7.13
Rot. Bonds9

About 4-chloro-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

4-chloro-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 (PubChem CID 71183790) has the molecular formula C34H32ClF3N6O3 and a molecular weight of 665.12 g/mol. Its IUPAC name is 4-chloro-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.

Molecular Properties

Compound Name4-chloro-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
PubChem CID71183790
Molecular FormulaC34H32ClF3N6O3
Molecular Weight665.12 g/mol
Exact Mass664.22
IUPAC Name4-chloro-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
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1=O
InChIInChI=1S/C34H32ClF3N6O3/c1-21-4-6-24(40-31(45)22-5-11-28(35)27(18-22)34(36,37)38)19-30(21)44-15-12-29-26(32(44)46)20-39-33(42-29)41-23-7-9-25(10-8-23)47-17-16-43-13-2-3-14-43/h4-11,18-20H,2-3,12-17H2,1H3,(H,40,45)(H,39,41,42)
InChIKeyMMXFKTXYDQUBPO-UHFFFAOYSA-N
XLogP7.13
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.12
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-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?
The IUPAC name of 4-chloro-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 71183790) is 4-chloro-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.
What is the SMILES notation for 4-chloro-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?
The canonical SMILES for 4-chloro-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 is Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1=O.
What is the InChIKey of 4-chloro-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?
The InChIKey is MMXFKTXYDQUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N6O3/c1-21-4-6-24(40-31(45)22-5-11-28(35)27(18-22)34(36,37)38)19-30(21)44-15-12-29-26(32(44)46)20-39-33(42-29)41-23-7-9-25(10-8-23)47-17-16-43-13-2-3-14-43/h4-11,18-20H,2-3,12-17H2,1H3,(H,40,45)(H,39,41,42).
What are the key properties of 4-chloro-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?
4-chloro-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 has a molecular weight of 665.12 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-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 is sourced from PubChem (CID 71183790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).