N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

C31H29F3N8O2 — CID 146556103

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H29F3N8O2/c1-40-12-14-42(15-13-40)19-22-6-7-23(17-26(22)31(32,33)34)37-29(43)21-4-3-5-24(16-21)44-30-25-18-36-41(2)28(25)38-27(39-30)20-8-10-35-11-9-20/h3-11,16-18H,12-15,19H2,1-2H3,(H,37,43)
InChIKeyZADGTVBVRALVSK-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.24
Rot. Bonds7

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556103) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
PubChem CID146556103
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H29F3N8O2/c1-40-12-14-42(15-13-40)19-22-6-7-23(17-26(22)31(32,33)34)37-29(43)21-4-3-5-24(16-21)44-30-25-18-36-41(2)28(25)38-27(39-30)20-8-10-35-11-9-20/h3-11,16-18H,12-15,19H2,1-2H3,(H,37,43)
InChIKeyZADGTVBVRALVSK-UHFFFAOYSA-N
XLogP5.24
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

NG-25
CID 53340664
2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109000
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 56
CID 23646934
US9555022, Example 02.09
CID 54768802
N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817330
N-(4-(4-amino-1-(1-(1-methylpiperidin-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817403
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817425
N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44529362
3-(imidazo[1,2-b]pyridazin-6-yloxy)-N-phenylbenzamide
CID 57441068
3-(imidazo[1,2-b]pyridazin-6-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 57505784
N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625292

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 146556103) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is ZADGTVBVRALVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-40-12-14-42(15-13-40)19-22-6-7-23(17-26(22)31(32,33)34)37-29(43)21-4-3-5-24(16-21)44-30-25-18-36-41(2)28(25)38-27(39-30)20-8-10-35-11-9-20/h3-11,16-18H,12-15,19H2,1-2H3,(H,37,43).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 602.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).