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

C30H31F3N6O2 — CID 59496636

IUPAC2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide
SMILESCC(Oc1cccc(CNC(=O)c2ccc3c(N4CCN(C)CC4)nc(N)nc3c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N6O2/c1-19(21-6-4-7-23(16-21)30(31,32)33)41-24-8-3-5-20(15-24)18-35-28(40)22-9-10-25-26(17-22)36-29(34)37-27(25)39-13-11-38(2)12-14-39/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,35,40)(H2,34,36,37)
InChIKeyAQHYOBHFBJPWDC-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.05
Rot. Bonds7

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

2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide (PubChem CID 59496636) 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-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide
PubChem CID59496636
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide
SMILESCC(Oc1cccc(CNC(=O)c2ccc3c(N4CCN(C)CC4)nc(N)nc3c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N6O2/c1-19(21-6-4-7-23(16-21)30(31,32)33)41-24-8-3-5-20(15-24)18-35-28(40)22-9-10-25-26(17-22)36-29(34)37-27(25)39-13-11-38(2)12-14-39/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,35,40)(H2,34,36,37)
InChIKeyAQHYOBHFBJPWDC-UHFFFAOYSA-N
XLogP5.05
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.05
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-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide (CID 59496636) is 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide is CC(Oc1cccc(CNC(=O)c2ccc3c(N4CCN(C)CC4)nc(N)nc3c2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide?
The InChIKey is AQHYOBHFBJPWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-19(21-6-4-7-23(16-21)30(31,32)33)41-24-8-3-5-20(15-24)18-35-28(40)22-9-10-25-26(17-22)36-29(34)37-27(25)39-13-11-38(2)12-14-39/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,35,40)(H2,34,36,37).
What are the key properties of 2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide?
2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 5.05, 7 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-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 59496636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).