3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C32H30F3N7O2 — CID 66898211

IUPAC3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C)c1
InChIInChI=1S/C32H30F3N7O2/c1-18-6-7-19(30(43)39-25-14-22(32(33,34)35)8-9-26(25)42-10-4-5-11-42)12-23(18)24-13-20-15-37-31(36)40-28(20)27(29(24)44-3)21-16-38-41(2)17-21/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,39,43)(H2,36,37,40)
InChIKeyDXNGXNJKBOQDFZ-UHFFFAOYSA-N
MW601.63 g/mol
LogP6.47
Rot. Bonds6

About 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898211) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID66898211
Molecular FormulaC32H30F3N7O2
Molecular Weight601.63 g/mol
Exact Mass601.24
IUPAC Name3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C)c1
InChIInChI=1S/C32H30F3N7O2/c1-18-6-7-19(30(43)39-25-14-22(32(33,34)35)8-9-26(25)42-10-4-5-11-42)12-23(18)24-13-20-15-37-31(36)40-28(20)27(29(24)44-3)21-16-38-41(2)17-21/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,39,43)(H2,36,37,40)
InChIKeyDXNGXNJKBOQDFZ-UHFFFAOYSA-N
XLogP6.47
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 66898211) is 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(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-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)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-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DXNGXNJKBOQDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c1-18-6-7-19(30(43)39-25-14-22(32(33,34)35)8-9-26(25)42-10-4-5-11-42)12-23(18)24-13-20-15-37-31(36)40-28(20)27(29(24)44-3)21-16-38-41(2)17-21/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,39,43)(H2,36,37,40).
What are the key properties of 3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 601.63 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).