4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

C31H29F3N8O2 — CID 146555608

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2nc(-c3cccnc3)nc3[nH]ncc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N8O2/c1-19-5-8-23(44-30-24-17-36-40-28(24)38-27(39-30)21-4-3-9-35-16-21)15-26(19)37-29(43)20-6-7-22(25(14-20)31(32,33)34)18-42-12-10-41(2)11-13-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,37,43)(H,36,38,39,40)
InChIKeyAPOYTQAGCJHIDJ-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.53
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555608) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID146555608
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2nc(-c3cccnc3)nc3[nH]ncc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N8O2/c1-19-5-8-23(44-30-24-17-36-40-28(24)38-27(39-30)21-4-3-9-35-16-21)15-26(19)37-29(43)20-6-7-22(25(14-20)31(32,33)34)18-42-12-10-41(2)11-13-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,37,43)(H,36,38,39,40)
InChIKeyAPOYTQAGCJHIDJ-UHFFFAOYSA-N
XLogP5.53
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 146555608) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2nc(-c3cccnc3)nc3[nH]ncc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is APOYTQAGCJHIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-19-5-8-23(44-30-24-17-36-40-28(24)38-27(39-30)21-4-3-9-35-16-21)15-26(19)37-29(43)20-6-7-22(25(14-20)31(32,33)34)18-42-12-10-41(2)11-13-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,37,43)(H,36,38,39,40).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 602.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).