N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C33H34F3N9O2 — CID 134304664

IUPACN-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-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)cn2)CC1
InChIInChI=1S/C33H34F3N9O2/c1-4-43-12-14-44(15-13-43)28-11-10-26(19-37-28)40-31-38-18-23-20-45(32(47)42(3)29(23)41-31)27-17-25(9-8-21(27)2)39-30(46)22-6-5-7-24(16-22)33(34,35)36/h5-11,16-19H,4,12-15,20H2,1-3H3,(H,39,46)(H,38,40,41)
InChIKeyGWFZRGVIOWEPRA-UHFFFAOYSA-N
MW645.69 g/mol
LogP5.91
Rot. Bonds7

About N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134304664) has the molecular formula C33H34F3N9O2 and a molecular weight of 645.69 g/mol. Its IUPAC name is N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134304664
Molecular FormulaC33H34F3N9O2
Molecular Weight645.69 g/mol
Exact Mass645.28
IUPAC NameN-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-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)cn2)CC1
InChIInChI=1S/C33H34F3N9O2/c1-4-43-12-14-44(15-13-43)28-11-10-26(19-37-28)40-31-38-18-23-20-45(32(47)42(3)29(23)41-31)27-17-25(9-8-21(27)2)39-30(46)22-6-5-7-24(16-22)33(34,35)36/h5-11,16-19H,4,12-15,20H2,1-3H3,(H,39,46)(H,38,40,41)
InChIKeyGWFZRGVIOWEPRA-UHFFFAOYSA-N
XLogP5.91
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 134304664) is N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-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-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-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)cn2)CC1.
What is the InChIKey of N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GWFZRGVIOWEPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O2/c1-4-43-12-14-44(15-13-43)28-11-10-26(19-37-28)40-31-38-18-23-20-45(32(47)42(3)29(23)41-31)27-17-25(9-8-21(27)2)39-30(46)22-6-5-7-24(16-22)33(34,35)36/h5-11,16-19H,4,12-15,20H2,1-3H3,(H,39,46)(H,38,40,41).
What are the key properties of N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 645.69 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134304664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).