3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C34H35F3N8O2 — CID 66898798

IUPAC3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C)c1
InChIInChI=1S/C34H35F3N8O2/c1-20-5-6-21(32(46)41-25-8-7-22(28(15-25)34(35,36)37)19-45-11-9-43(2)10-12-45)13-26(20)27-14-23-16-39-33(38)42-30(23)29(31(27)47-4)24-17-40-44(3)18-24/h5-8,13-18H,9-12,19H2,1-4H3,(H,41,46)(H2,38,39,42)
InChIKeyFJUGNPHCWJBGBJ-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.62
Rot. Bonds7

About 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898798) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898798
Molecular FormulaC34H35F3N8O2
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC Name3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C)c1
InChIInChI=1S/C34H35F3N8O2/c1-20-5-6-21(32(46)41-25-8-7-22(28(15-25)34(35,36)37)19-45-11-9-43(2)10-12-45)13-26(20)27-14-23-16-39-33(38)42-30(23)29(31(27)47-4)24-17-40-44(3)18-24/h5-8,13-18H,9-12,19H2,1-4H3,(H,41,46)(H2,38,39,42)
InChIKeyFJUGNPHCWJBGBJ-UHFFFAOYSA-N
XLogP5.62
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 66898798) is 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C)c1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FJUGNPHCWJBGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-20-5-6-21(32(46)41-25-8-7-22(28(15-25)34(35,36)37)19-45-11-9-43(2)10-12-45)13-26(20)27-14-23-16-39-33(38)42-30(23)29(31(27)47-4)24-17-40-44(3)18-24/h5-8,13-18H,9-12,19H2,1-4H3,(H,41,46)(H2,38,39,42).
What are the key properties of 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 644.70 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).