2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

C34H38F3N7O3 — CID 70854187

IUPAC2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCN1CCN(c2nc(N)nc3cc(C(=O)NC(Cc4cccc(CCc5ccc(OC(F)(F)F)cc5)c4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C34H38F3N7O3/c1-42(2)32(46)29(20-24-6-4-5-23(19-24)8-7-22-9-12-26(13-10-22)47-34(35,36)37)39-31(45)25-11-14-27-28(21-25)40-33(38)41-30(27)44-17-15-43(3)16-18-44/h4-6,9-14,19,21,29H,7-8,15-18,20H2,1-3H3,(H,39,45)(H2,38,40,41)
InChIKeyANMVUZHQDNMLMR-UHFFFAOYSA-N
MW649.72 g/mol
LogP4.08
Rot. Bonds10

About 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (PubChem CID 70854187) has the molecular formula C34H38F3N7O3 and a molecular weight of 649.72 g/mol. Its IUPAC name is 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
PubChem CID70854187
Molecular FormulaC34H38F3N7O3
Molecular Weight649.72 g/mol
Exact Mass649.30
IUPAC Name2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCN1CCN(c2nc(N)nc3cc(C(=O)NC(Cc4cccc(CCc5ccc(OC(F)(F)F)cc5)c4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C34H38F3N7O3/c1-42(2)32(46)29(20-24-6-4-5-23(19-24)8-7-22-9-12-26(13-10-22)47-34(35,36)37)39-31(45)25-11-14-27-28(21-25)40-33(38)41-30(27)44-17-15-43(3)16-18-44/h4-6,9-14,19,21,29H,7-8,15-18,20H2,1-3H3,(H,39,45)(H2,38,40,41)
InChIKeyANMVUZHQDNMLMR-UHFFFAOYSA-N
XLogP4.08
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.72
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The IUPAC name of 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (CID 70854187) is 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The canonical SMILES for 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is CN1CCN(c2nc(N)nc3cc(C(=O)NC(Cc4cccc(CCc5ccc(OC(F)(F)F)cc5)c4)C(=O)N(C)C)ccc23)CC1.
What is the InChIKey of 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The InChIKey is ANMVUZHQDNMLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O3/c1-42(2)32(46)29(20-24-6-4-5-23(19-24)8-7-22-9-12-26(13-10-22)47-34(35,36)37)39-31(45)25-11-14-27-28(21-25)40-33(38)41-30(27)44-17-15-43(3)16-18-44/h4-6,9-14,19,21,29H,7-8,15-18,20H2,1-3H3,(H,39,45)(H2,38,40,41).
What are the key properties of 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide has a molecular weight of 649.72 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 70854187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).