4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C31H26ClF3N8O — CID 68943951

IUPAC4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H26ClF3N8O/c32-23-7-4-21(5-8-23)28(44)39-24-9-2-20(3-10-24)19-38-27-25-18-22(31(33,34)35)6-11-26(25)40-30(41-27)43-16-14-42(15-17-43)29-36-12-1-13-37-29/h1-13,18H,14-17,19H2,(H,39,44)(H,38,40,41)
InChIKeyNJOUBZFFVPDTFJ-UHFFFAOYSA-N
MW619.05 g/mol
LogP6.28
Rot. Bonds7

About 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68943951) has the molecular formula C31H26ClF3N8O and a molecular weight of 619.05 g/mol. Its IUPAC name is 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68943951
Molecular FormulaC31H26ClF3N8O
Molecular Weight619.05 g/mol
Exact Mass618.19
IUPAC Name4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H26ClF3N8O/c32-23-7-4-21(5-8-23)28(44)39-24-9-2-20(3-10-24)19-38-27-25-18-22(31(33,34)35)6-11-26(25)40-30(41-27)43-16-14-42(15-17-43)29-36-12-1-13-37-29/h1-13,18H,14-17,19H2,(H,39,44)(H,38,40,41)
InChIKeyNJOUBZFFVPDTFJ-UHFFFAOYSA-N
XLogP6.28
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68943951) is 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is O=C(Nc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is NJOUBZFFVPDTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N8O/c32-23-7-4-21(5-8-23)28(44)39-24-9-2-20(3-10-24)19-38-27-25-18-22(31(33,34)35)6-11-26(25)40-30(41-27)43-16-14-42(15-17-43)29-36-12-1-13-37-29/h1-13,18H,14-17,19H2,(H,39,44)(H,38,40,41).
What are the key properties of 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 619.05 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68943951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).