N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

C41H38F5N7O2 — CID 87506994

IUPACN-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C41H38F5N7O2/c1-25(2)52(38(54)41(44,45)46)29-18-17-26(3)30(23-29)34-31-24-47-40(55)53(36-32(42)15-10-16-33(36)43)37(31)49-39(48-34)51-21-19-50(20-22-51)35(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-18,23,25,35H,19-22,24H2,1-3H3,(H,47,55)
InChIKeyUWMCHJJWYCCXMG-UHFFFAOYSA-N
MW755.79 g/mol
LogP8.31
Rot. Bonds8

About N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87506994) has the molecular formula C41H38F5N7O2 and a molecular weight of 755.79 g/mol. Its IUPAC name is N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87506994
Molecular FormulaC41H38F5N7O2
Molecular Weight755.79 g/mol
Exact Mass755.30
IUPAC NameN-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C41H38F5N7O2/c1-25(2)52(38(54)41(44,45)46)29-18-17-26(3)30(23-29)34-31-24-47-40(55)53(36-32(42)15-10-16-33(36)43)37(31)49-39(48-34)51-21-19-50(20-22-51)35(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-18,23,25,35H,19-22,24H2,1-3H3,(H,47,55)
InChIKeyUWMCHJJWYCCXMG-UHFFFAOYSA-N
XLogP8.31
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.79
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The IUPAC name of N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87506994) is N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.
What is the SMILES notation for N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The canonical SMILES for N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is Cc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is UWMCHJJWYCCXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F5N7O2/c1-25(2)52(38(54)41(44,45)46)29-18-17-26(3)30(23-29)34-31-24-47-40(55)53(36-32(42)15-10-16-33(36)43)37(31)49-39(48-34)51-21-19-50(20-22-51)35(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-18,23,25,35H,19-22,24H2,1-3H3,(H,47,55).
What are the key properties of N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide has a molecular weight of 755.79 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 87506994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).