N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C34H35F3N8O2 — CID 11181283

IUPACN-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cc2)CC1
InChIInChI=1S/C34H35F3N8O2/c1-4-43-14-16-44(17-15-43)28-12-10-26(11-13-28)40-32-38-20-24-21-45(33(47)42(3)30(24)41-32)29-19-27(9-8-22(29)2)39-31(46)23-6-5-7-25(18-23)34(35,36)37/h5-13,18-20H,4,14-17,21H2,1-3H3,(H,39,46)(H,38,40,41)
InChIKeyVGWHLIICRUUDAV-UHFFFAOYSA-N
MW644.70 g/mol
LogP6.52
Rot. Bonds7

About N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11181283) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11181283
Molecular FormulaC34H35F3N8O2
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC NameN-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cc2)CC1
InChIInChI=1S/C34H35F3N8O2/c1-4-43-14-16-44(17-15-43)28-12-10-26(11-13-28)40-32-38-20-24-21-45(33(47)42(3)30(24)41-32)29-19-27(9-8-22(29)2)39-31(46)23-6-5-7-25(18-23)34(35,36)37/h5-13,18-20H,4,14-17,21H2,1-3H3,(H,39,46)(H,38,40,41)
InChIKeyVGWHLIICRUUDAV-UHFFFAOYSA-N
XLogP6.52
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11181283) is N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cc2)CC1.
What is the InChIKey of N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VGWHLIICRUUDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-4-43-14-16-44(17-15-43)28-12-10-26(11-13-28)40-32-38-20-24-21-45(33(47)42(3)30(24)41-32)29-19-27(9-8-22(29)2)39-31(46)23-6-5-7-25(18-23)34(35,36)37/h5-13,18-20H,4,14-17,21H2,1-3H3,(H,39,46)(H,38,40,41).
What are the key properties of N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 644.70 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11181283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).