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

C33H33F3N8O2 — CID 67328961

IUPAC1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C33H33F3N8O2/c1-21-6-7-25(40-32(46)39-24-5-3-4-22(18-24)33(34,35)36)19-29(21)44-13-12-28-27(30(44)45)20-37-31(41-28)38-23-8-10-26(11-9-23)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17H2,1-2H3,(H,37,38,41)(H2,39,40,46)
InChIKeyHPAKIZYAMSBLCU-UHFFFAOYSA-N
MW630.68 g/mol
LogP6.15
Rot. Bonds6

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

1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67328961) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID67328961
Molecular FormulaC33H33F3N8O2
Molecular Weight630.68 g/mol
Exact Mass630.27
IUPAC Name1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C33H33F3N8O2/c1-21-6-7-25(40-32(46)39-24-5-3-4-22(18-24)33(34,35)36)19-29(21)44-13-12-28-27(30(44)45)20-37-31(41-28)38-23-8-10-26(11-9-23)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17H2,1-2H3,(H,37,38,41)(H2,39,40,46)
InChIKeyHPAKIZYAMSBLCU-UHFFFAOYSA-N
XLogP6.15
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 56.15
H-Bond Donors ≤ 53
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 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 67328961) is 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.
What is the InChIKey of 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HPAKIZYAMSBLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-21-6-7-25(40-32(46)39-24-5-3-4-22(18-24)33(34,35)36)19-29(21)44-13-12-28-27(30(44)45)20-37-31(41-28)38-23-8-10-26(11-9-23)43-16-14-42(2)15-17-43/h3-11,18-20H,12-17H2,1-2H3,(H,37,38,41)(H2,39,40,46).
What are the key properties of 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 630.68 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67328961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).