N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide

C37H32F5N7O2 — CID 87507233

IUPACN-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)c2ccc(-c3ccccc3)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C37H32F5N7O2/c1-22-12-15-26(48(34(50)37(40,41)42)25-16-13-24(14-17-25)23-8-5-4-6-9-23)20-27(22)31-28-21-44-36(51)49(32-29(38)10-7-11-30(32)39)33(28)46-35(45-31)43-18-19-47(2)3/h4-17,20H,18-19,21H2,1-3H3,(H,44,51)(H,43,45,46)
InChIKeyDHABLESABOBRQU-UHFFFAOYSA-N
MW701.70 g/mol
LogP7.96
Rot. Bonds9

About N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide

N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide (PubChem CID 87507233) has the molecular formula C37H32F5N7O2 and a molecular weight of 701.70 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide
PubChem CID87507233
Molecular FormulaC37H32F5N7O2
Molecular Weight701.70 g/mol
Exact Mass701.25
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)c2ccc(-c3ccccc3)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C37H32F5N7O2/c1-22-12-15-26(48(34(50)37(40,41)42)25-16-13-24(14-17-25)23-8-5-4-6-9-23)20-27(22)31-28-21-44-36(51)49(32-29(38)10-7-11-30(32)39)33(28)46-35(45-31)43-18-19-47(2)3/h4-17,20H,18-19,21H2,1-3H3,(H,44,51)(H,43,45,46)
InChIKeyDHABLESABOBRQU-UHFFFAOYSA-N
XLogP7.96
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.70
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide?
The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide (CID 87507233) is N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide is Cc1ccc(N(C(=O)C(F)(F)F)c2ccc(-c3ccccc3)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide?
The InChIKey is DHABLESABOBRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F5N7O2/c1-22-12-15-26(48(34(50)37(40,41)42)25-16-13-24(14-17-25)23-8-5-4-6-9-23)20-27(22)31-28-21-44-36(51)49(32-29(38)10-7-11-30(32)39)33(28)46-35(45-31)43-18-19-47(2)3/h4-17,20H,18-19,21H2,1-3H3,(H,44,51)(H,43,45,46).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide?
N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide has a molecular weight of 701.70 g/mol, XLogP of 7.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 87507233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).