3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

C33H31ClF3N7O2 — CID 71183554

IUPAC3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C33H31ClF3N7O2/c1-20-3-4-25(39-30(45)21-15-22(33(35,36)37)17-23(34)16-21)18-29(20)44-10-9-28-27(31(44)46)19-38-32(41-28)40-24-5-7-26(8-6-24)43-13-11-42(2)12-14-43/h3-8,15-19H,9-14H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyKFULLRVEXLNFMP-UHFFFAOYSA-N
MW650.11 g/mol
LogP6.41
Rot. Bonds6

About 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 71183554) has the molecular formula C33H31ClF3N7O2 and a molecular weight of 650.11 g/mol. Its IUPAC name is 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID71183554
Molecular FormulaC33H31ClF3N7O2
Molecular Weight650.11 g/mol
Exact Mass649.22
IUPAC Name3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C33H31ClF3N7O2/c1-20-3-4-25(39-30(45)21-15-22(33(35,36)37)17-23(34)16-21)18-29(20)44-10-9-28-27(31(44)46)19-38-32(41-28)40-24-5-7-26(8-6-24)43-13-11-42(2)12-14-43/h3-8,15-19H,9-14H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyKFULLRVEXLNFMP-UHFFFAOYSA-N
XLogP6.41
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 71183554) is 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.
What is the InChIKey of 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KFULLRVEXLNFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O2/c1-20-3-4-25(39-30(45)21-15-22(33(35,36)37)17-23(34)16-21)18-29(20)44-10-9-28-27(31(44)46)19-38-32(41-28)40-24-5-7-26(8-6-24)43-13-11-42(2)12-14-43/h3-8,15-19H,9-14H2,1-2H3,(H,39,45)(H,38,40,41).
What are the key properties of 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 650.11 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 71183554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).