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

C33H33F3N8O3 — CID 59496571

IUPAC2-amino-N-[3-[3-[5-cyano-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(C#N)ccc5C(F)(F)F)c4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C33H33F3N8O3/c1-42(2)31(46)27(16-20-5-4-6-23(15-20)47-28-17-21(19-37)7-10-25(28)33(34,35)36)39-30(45)22-8-9-24-26(18-22)40-32(38)41-29(24)44-13-11-43(3)12-14-44/h4-10,15,17-18,27H,11-14,16H2,1-3H3,(H,39,45)(H2,38,40,41)
InChIKeyMKHCUHQWWOOVQP-UHFFFAOYSA-N
MW646.67 g/mol
LogP4.08
Rot. Bonds8

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

2-amino-N-[3-[3-[5-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (PubChem CID 59496571) has the molecular formula C33H33F3N8O3 and a molecular weight of 646.67 g/mol. Its IUPAC name is 2-amino-N-[3-[3-[5-cyano-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-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
PubChem CID59496571
Molecular FormulaC33H33F3N8O3
Molecular Weight646.67 g/mol
Exact Mass646.26
IUPAC Name2-amino-N-[3-[3-[5-cyano-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(C#N)ccc5C(F)(F)F)c4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C33H33F3N8O3/c1-42(2)31(46)27(16-20-5-4-6-23(15-20)47-28-17-21(19-37)7-10-25(28)33(34,35)36)39-30(45)22-8-9-24-26(18-22)40-32(38)41-29(24)44-13-11-43(3)12-14-44/h4-10,15,17-18,27H,11-14,16H2,1-3H3,(H,39,45)(H2,38,40,41)
InChIKeyMKHCUHQWWOOVQP-UHFFFAOYSA-N
XLogP4.08
TPSA140.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[3-[3-[5-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-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-[3-[3-[5-cyano-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-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (CID 59496571) is 2-amino-N-[3-[3-[5-cyano-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-cyano-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-cyano-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(C#N)ccc5C(F)(F)F)c4)C(=O)N(C)C)ccc23)CC1.
What is the InChIKey of 2-amino-N-[3-[3-[5-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The InChIKey is MKHCUHQWWOOVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O3/c1-42(2)31(46)27(16-20-5-4-6-23(15-20)47-28-17-21(19-37)7-10-25(28)33(34,35)36)39-30(45)22-8-9-24-26(18-22)40-32(38)41-29(24)44-13-11-43(3)12-14-44/h4-10,15,17-18,27H,11-14,16H2,1-3H3,(H,39,45)(H2,38,40,41).
What are the key properties of 2-amino-N-[3-[3-[5-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
2-amino-N-[3-[3-[5-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide has a molecular weight of 646.67 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[3-[5-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 59496571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).