N-[3-[2-(2-anilinoethylamino)-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

C32H30F5N7O2 — CID 87507257

IUPACN-[3-[2-(2-anilinoethylamino)-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(NCCNc2ccccc2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C32H30F5N7O2/c1-18(2)43(29(45)32(35,36)37)21-13-12-19(3)22(16-21)26-23-17-40-31(46)44(27-24(33)10-7-11-25(27)34)28(23)42-30(41-26)39-15-14-38-20-8-5-4-6-9-20/h4-13,16,18,38H,14-15,17H2,1-3H3,(H,40,46)(H,39,41,42)
InChIKeyVFFZYBNNLXULMU-UHFFFAOYSA-N
MW639.63 g/mol
LogP6.92
Rot. Bonds9

About N-[3-[2-(2-anilinoethylamino)-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-(2-anilinoethylamino)-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 87507257) has the molecular formula C32H30F5N7O2 and a molecular weight of 639.63 g/mol. Its IUPAC name is N-[3-[2-(2-anilinoethylamino)-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-(2-anilinoethylamino)-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 CID87507257
Molecular FormulaC32H30F5N7O2
Molecular Weight639.63 g/mol
Exact Mass639.24
IUPAC NameN-[3-[2-(2-anilinoethylamino)-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(NCCNc2ccccc2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C32H30F5N7O2/c1-18(2)43(29(45)32(35,36)37)21-13-12-19(3)22(16-21)26-23-17-40-31(46)44(27-24(33)10-7-11-25(27)34)28(23)42-30(41-26)39-15-14-38-20-8-5-4-6-9-20/h4-13,16,18,38H,14-15,17H2,1-3H3,(H,40,46)(H,39,41,42)
InChIKeyVFFZYBNNLXULMU-UHFFFAOYSA-N
XLogP6.92
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.63
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-anilinoethylamino)-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-(2-anilinoethylamino)-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 87507257) is N-[3-[2-(2-anilinoethylamino)-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-(2-anilinoethylamino)-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-(2-anilinoethylamino)-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(NCCNc2ccccc2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[2-(2-anilinoethylamino)-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 VFFZYBNNLXULMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N7O2/c1-18(2)43(29(45)32(35,36)37)21-13-12-19(3)22(16-21)26-23-17-40-31(46)44(27-24(33)10-7-11-25(27)34)28(23)42-30(41-26)39-15-14-38-20-8-5-4-6-9-20/h4-13,16,18,38H,14-15,17H2,1-3H3,(H,40,46)(H,39,41,42).
What are the key properties of N-[3-[2-(2-anilinoethylamino)-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-(2-anilinoethylamino)-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 639.63 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-anilinoethylamino)-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 87507257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).