N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C34H35F3N8O2 — CID 11215895

IUPACN-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(CCN4CCNCC4)c3)nc2N(C)C1=O
InChIInChI=1S/C34H35F3N8O2/c1-22-9-10-28(40-31(46)24-6-4-7-26(18-24)34(35,36)37)19-29(22)45-21-25-20-39-32(42-30(25)43(2)33(45)47)41-27-8-3-5-23(17-27)11-14-44-15-12-38-13-16-44/h3-10,17-20,38H,11-16,21H2,1-2H3,(H,40,46)(H,39,41,42)
InChIKeyXGFIBWWRCIRSGX-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.82
Rot. Bonds8

About N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11215895) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11215895
Molecular FormulaC34H35F3N8O2
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC NameN-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(CCN4CCNCC4)c3)nc2N(C)C1=O
InChIInChI=1S/C34H35F3N8O2/c1-22-9-10-28(40-31(46)24-6-4-7-26(18-24)34(35,36)37)19-29(22)45-21-25-20-39-32(42-30(25)43(2)33(45)47)41-27-8-3-5-23(17-27)11-14-44-15-12-38-13-16-44/h3-10,17-20,38H,11-16,21H2,1-2H3,(H,40,46)(H,39,41,42)
InChIKeyXGFIBWWRCIRSGX-UHFFFAOYSA-N
XLogP5.82
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 11215895) is N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(CCN4CCNCC4)c3)nc2N(C)C1=O.
What is the InChIKey of N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XGFIBWWRCIRSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-22-9-10-28(40-31(46)24-6-4-7-26(18-24)34(35,36)37)19-29(22)45-21-25-20-39-32(42-30(25)43(2)33(45)47)41-27-8-3-5-23(17-27)11-14-44-15-12-38-13-16-44/h3-10,17-20,38H,11-16,21H2,1-2H3,(H,40,46)(H,39,41,42).
What are the key properties of N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 644.70 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(2-piperazin-1-ylethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11215895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).