2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide

C30H31F3N6O2 — CID 68758181

IUPAC2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide
SMILESCN1CCN(c2nc(N)nc3cc(C(=O)NCc4cccc(OCCc5cccc(C(F)(F)F)c5)c4)ccc23)CC1
InChIInChI=1S/C30H31F3N6O2/c1-38-11-13-39(14-12-38)27-25-9-8-22(18-26(25)36-29(34)37-27)28(40)35-19-21-5-3-7-24(17-21)41-15-10-20-4-2-6-23(16-20)30(31,32)33/h2-9,16-18H,10-15,19H2,1H3,(H,35,40)(H2,34,36,37)
InChIKeyFVDIVXLMROTUIZ-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.53
Rot. Bonds8

About 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide

2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide (PubChem CID 68758181) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide
PubChem CID68758181
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide
SMILESCN1CCN(c2nc(N)nc3cc(C(=O)NCc4cccc(OCCc5cccc(C(F)(F)F)c5)c4)ccc23)CC1
InChIInChI=1S/C30H31F3N6O2/c1-38-11-13-39(14-12-38)27-25-9-8-22(18-26(25)36-29(34)37-27)28(40)35-19-21-5-3-7-24(17-21)41-15-10-20-4-2-6-23(16-20)30(31,32)33/h2-9,16-18H,10-15,19H2,1H3,(H,35,40)(H2,34,36,37)
InChIKeyFVDIVXLMROTUIZ-UHFFFAOYSA-N
XLogP4.53
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide (CID 68758181) is 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide is CN1CCN(c2nc(N)nc3cc(C(=O)NCc4cccc(OCCc5cccc(C(F)(F)F)c5)c4)ccc23)CC1.
What is the InChIKey of 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide?
The InChIKey is FVDIVXLMROTUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-38-11-13-39(14-12-38)27-25-9-8-22(18-26(25)36-29(34)37-27)28(40)35-19-21-5-3-7-24(17-21)41-15-10-20-4-2-6-23(16-20)30(31,32)33/h2-9,16-18H,10-15,19H2,1H3,(H,35,40)(H2,34,36,37).
What are the key properties of 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide?
2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 68758181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).