2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

C32H35F3N8O3 — CID 89035586

IUPAC2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCN1CCN(c2nc(N)nc3cc(C(=O)NC(Cc4cccc(Oc5cc(N)ccc5C(F)(F)F)c4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C32H35F3N8O3/c1-41(2)30(45)26(16-19-5-4-6-22(15-19)46-27-18-21(36)8-10-24(27)32(33,34)35)38-29(44)20-7-9-23-25(17-20)39-31(37)40-28(23)43-13-11-42(3)12-14-43/h4-10,15,17-18,26H,11-14,16,36H2,1-3H3,(H,38,44)(H2,37,39,40)
InChIKeyBFZRXOMVOUMYQM-UHFFFAOYSA-N
MW636.68 g/mol
LogP3.79
Rot. Bonds8

About 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (PubChem CID 89035586) has the molecular formula C32H35F3N8O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
PubChem CID89035586
Molecular FormulaC32H35F3N8O3
Molecular Weight636.68 g/mol
Exact Mass636.28
IUPAC Name2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCN1CCN(c2nc(N)nc3cc(C(=O)NC(Cc4cccc(Oc5cc(N)ccc5C(F)(F)F)c4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C32H35F3N8O3/c1-41(2)30(45)26(16-19-5-4-6-22(15-19)46-27-18-21(36)8-10-24(27)32(33,34)35)38-29(44)20-7-9-23-25(17-20)39-31(37)40-28(23)43-13-11-42(3)12-14-43/h4-10,15,17-18,26H,11-14,16,36H2,1-3H3,(H,38,44)(H2,37,39,40)
InChIKeyBFZRXOMVOUMYQM-UHFFFAOYSA-N
XLogP3.79
TPSA142.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The IUPAC name of 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (CID 89035586) is 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The canonical SMILES for 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is CN1CCN(c2nc(N)nc3cc(C(=O)NC(Cc4cccc(Oc5cc(N)ccc5C(F)(F)F)c4)C(=O)N(C)C)ccc23)CC1.
What is the InChIKey of 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The InChIKey is BFZRXOMVOUMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O3/c1-41(2)30(45)26(16-19-5-4-6-22(15-19)46-27-18-21(36)8-10-24(27)32(33,34)35)38-29(44)20-7-9-23-25(17-20)39-31(37)40-28(23)43-13-11-42(3)12-14-43/h4-10,15,17-18,26H,11-14,16,36H2,1-3H3,(H,38,44)(H2,37,39,40).
What are the key properties of 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide has a molecular weight of 636.68 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 89035586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).