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-(3-methylphenyl)acetamide

C32H30F5N7O2 — CID 87507827

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-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C(=O)C(F)(F)F)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)c1
InChIInChI=1S/C32H30F5N7O2/c1-18-7-5-8-20(15-18)43(29(45)32(35,36)37)21-12-11-19(2)22(16-21)26-23-17-39-31(46)44(27-24(33)9-6-10-25(27)34)28(23)41-30(40-26)38-13-14-42(3)4/h5-12,15-16H,13-14,17H2,1-4H3,(H,39,46)(H,38,40,41)
InChIKeyNQLHDIICLCJSGN-UHFFFAOYSA-N
MW639.63 g/mol
LogP6.60
Rot. Bonds8

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-(3-methylphenyl)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-(3-methylphenyl)acetamide (PubChem CID 87507827) has the molecular formula C32H30F5N7O2 and a molecular weight of 639.63 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-(3-methylphenyl)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-(3-methylphenyl)acetamide
PubChem CID87507827
Molecular FormulaC32H30F5N7O2
Molecular Weight639.63 g/mol
Exact Mass639.24
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-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C(=O)C(F)(F)F)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)c1
InChIInChI=1S/C32H30F5N7O2/c1-18-7-5-8-20(15-18)43(29(45)32(35,36)37)21-12-11-19(2)22(16-21)26-23-17-39-31(46)44(27-24(33)9-6-10-25(27)34)28(23)41-30(40-26)38-13-14-42(3)4/h5-12,15-16H,13-14,17H2,1-4H3,(H,39,46)(H,38,40,41)
InChIKeyNQLHDIICLCJSGN-UHFFFAOYSA-N
XLogP6.60
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.63
LogP ≤ 56.60
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-(3-methylphenyl)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-(3-methylphenyl)acetamide (CID 87507827) 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-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)acetamide is Cc1cccc(N(C(=O)C(F)(F)F)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)c1.
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-(3-methylphenyl)acetamide?
The InChIKey is NQLHDIICLCJSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N7O2/c1-18-7-5-8-20(15-18)43(29(45)32(35,36)37)21-12-11-19(2)22(16-21)26-23-17-39-31(46)44(27-24(33)9-6-10-25(27)34)28(23)41-30(40-26)38-13-14-42(3)4/h5-12,15-16H,13-14,17H2,1-4H3,(H,39,46)(H,38,40,41).
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-(3-methylphenyl)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-(3-methylphenyl)acetamide has a molecular weight of 639.63 g/mol, XLogP of 6.60, 8 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 87507827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).