N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C34H41F3N8O2 — CID 176856346

IUPACN-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2c(n1)N(C1CCC(C)C1)C(=O)N(c1cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc1C)C2
InChIInChI=1S/C34H41F3N8O2/c1-21-5-10-27(15-21)45-30-25(18-39-32(38-3)41-30)20-44(33(45)47)29-17-26(9-6-22(29)2)40-31(46)23-7-8-24(28(16-23)34(35,36)37)19-43-13-11-42(4)12-14-43/h6-9,16-18,21,27H,5,10-15,19-20H2,1-4H3,(H,40,46)(H,38,39,41)
InChIKeySSFPIKJMDRQKHT-UHFFFAOYSA-N
MW650.75 g/mol
LogP5.98
Rot. Bonds7

About N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 176856346) has the molecular formula C34H41F3N8O2 and a molecular weight of 650.75 g/mol. Its IUPAC name is N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID176856346
Molecular FormulaC34H41F3N8O2
Molecular Weight650.75 g/mol
Exact Mass650.33
IUPAC NameN-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2c(n1)N(C1CCC(C)C1)C(=O)N(c1cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc1C)C2
InChIInChI=1S/C34H41F3N8O2/c1-21-5-10-27(15-21)45-30-25(18-39-32(38-3)41-30)20-44(33(45)47)29-17-26(9-6-22(29)2)40-31(46)23-7-8-24(28(16-23)34(35,36)37)19-43-13-11-42(4)12-14-43/h6-9,16-18,21,27H,5,10-15,19-20H2,1-4H3,(H,40,46)(H,38,39,41)
InChIKeySSFPIKJMDRQKHT-UHFFFAOYSA-N
XLogP5.98
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 176856346) is N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CNc1ncc2c(n1)N(C1CCC(C)C1)C(=O)N(c1cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc1C)C2.
What is the InChIKey of N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SSFPIKJMDRQKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8O2/c1-21-5-10-27(15-21)45-30-25(18-39-32(38-3)41-30)20-44(33(45)47)29-17-26(9-6-22(29)2)40-31(46)23-7-8-24(28(16-23)34(35,36)37)19-43-13-11-42(4)12-14-43/h6-9,16-18,21,27H,5,10-15,19-20H2,1-4H3,(H,40,46)(H,38,39,41).
What are the key properties of N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 650.75 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[7-(methylamino)-1-(3-methylcyclopentyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176856346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).