3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C42H40F5N7O4 — CID 68585880

IUPAC3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C40H39F2N7O2.C2HF3O2/c1-25(2)44-38(50)29-18-17-26(3)30(23-29)34-31-24-43-40(51)49(36-32(41)15-10-16-33(36)42)37(31)46-39(45-34)48-21-19-47(20-22-48)35(27-11-6-4-7-12-27)28-13-8-5-9-14-28;3-2(4,5)1(6)7/h4-18,23,25,35H,19-22,24H2,1-3H3,(H,43,51)(H,44,50);(H,6,7)
InChIKeyBRBHQSYKUWWUSZ-UHFFFAOYSA-N
MW801.82 g/mol
LogP7.77
Rot. Bonds8

About 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68585880) has the molecular formula C42H40F5N7O4 and a molecular weight of 801.82 g/mol. Its IUPAC name is 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID68585880
Molecular FormulaC42H40F5N7O4
Molecular Weight801.82 g/mol
Exact Mass801.31
IUPAC Name3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C40H39F2N7O2.C2HF3O2/c1-25(2)44-38(50)29-18-17-26(3)30(23-29)34-31-24-43-40(51)49(36-32(41)15-10-16-33(36)42)37(31)46-39(45-34)48-21-19-47(20-22-48)35(27-11-6-4-7-12-27)28-13-8-5-9-14-28;3-2(4,5)1(6)7/h4-18,23,25,35H,19-22,24H2,1-3H3,(H,43,51)(H,44,50);(H,6,7)
InChIKeyBRBHQSYKUWWUSZ-UHFFFAOYSA-N
XLogP7.77
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.82
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 68585880) is 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BRBHQSYKUWWUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O2.C2HF3O2/c1-25(2)44-38(50)29-18-17-26(3)30(23-29)34-31-24-43-40(51)49(36-32(41)15-10-16-33(36)42)37(31)46-39(45-34)48-21-19-47(20-22-48)35(27-11-6-4-7-12-27)28-13-8-5-9-14-28;3-2(4,5)1(6)7/h4-18,23,25,35H,19-22,24H2,1-3H3,(H,43,51)(H,44,50);(H,6,7).
What are the key properties of 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 801.82 g/mol, XLogP of 7.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68585880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).