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

C32H38F3N9O2 — CID 146555618

IUPAC4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(N2CCN(C)CC2)nc2c1cnn2C
InChIInChI=1S/C32H38F3N9O2/c1-21-5-6-22(29(45)37-24-8-7-23(26(18-24)32(33,34)35)20-43-13-9-40(2)10-14-43)17-27(21)46-30-25-19-36-42(4)28(25)38-31(39-30)44-15-11-41(3)12-16-44/h5-8,17-19H,9-16,20H2,1-4H3,(H,37,45)
InChIKeyUYERDXPJXNGUBD-UHFFFAOYSA-N
MW637.71 g/mol
LogP4.23
Rot. Bonds7

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

4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555618) has the molecular formula C32H38F3N9O2 and a molecular weight of 637.71 g/mol. Its IUPAC name is 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555618
Molecular FormulaC32H38F3N9O2
Molecular Weight637.71 g/mol
Exact Mass637.31
IUPAC Name4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(N2CCN(C)CC2)nc2c1cnn2C
InChIInChI=1S/C32H38F3N9O2/c1-21-5-6-22(29(45)37-24-8-7-23(26(18-24)32(33,34)35)20-43-13-9-40(2)10-14-43)17-27(21)46-30-25-19-36-42(4)28(25)38-31(39-30)44-15-11-41(3)12-16-44/h5-8,17-19H,9-16,20H2,1-4H3,(H,37,45)
InChIKeyUYERDXPJXNGUBD-UHFFFAOYSA-N
XLogP4.23
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555618) is 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(N2CCN(C)CC2)nc2c1cnn2C.
What is the InChIKey of 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UYERDXPJXNGUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N9O2/c1-21-5-6-22(29(45)37-24-8-7-23(26(18-24)32(33,34)35)20-43-13-9-40(2)10-14-43)17-27(21)46-30-25-19-36-42(4)28(25)38-31(39-30)44-15-11-41(3)12-16-44/h5-8,17-19H,9-16,20H2,1-4H3,(H,37,45).
What are the key properties of 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 637.71 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).