N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide

C25H23F3N6O — CID 141482986

IUPACN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIInChI=1S/C25H23F3N6O/c26-25(27,28)18-7-5-17(6-8-18)23(35)31-12-11-15-1-3-16(4-2-15)14-32-19-9-10-21-20(13-19)22(29)34-24(30)33-21/h1-10,13,32H,11-12,14H2,(H,31,35)(H4,29,30,33,34)
InChIKeyMCAGNDJVYGQKTI-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.40
Rot. Bonds7

About N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 141482986) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID141482986
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIInChI=1S/C25H23F3N6O/c26-25(27,28)18-7-5-17(6-8-18)23(35)31-12-11-15-1-3-16(4-2-15)14-32-19-9-10-21-20(13-19)22(29)34-24(30)33-21/h1-10,13,32H,11-12,14H2,(H,31,35)(H4,29,30,33,34)
InChIKeyMCAGNDJVYGQKTI-UHFFFAOYSA-N
XLogP4.40
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-833923
CID 57662985
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
Sgi-1027
CID 24858111
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
KF 15232
CID 130152
4-Butyl-N-[2-(4-ethyl-piperazin-1-yl)-4-methyl-quinolin-6-yl]-benzamide
CID 3410248
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide (CID 141482986) is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide is Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2n1.
What is the InChIKey of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MCAGNDJVYGQKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c26-25(27,28)18-7-5-17(6-8-18)23(35)31-12-11-15-1-3-16(4-2-15)14-32-19-9-10-21-20(13-19)22(29)34-24(30)33-21/h1-10,13,32H,11-12,14H2,(H,31,35)(H4,29,30,33,34).
What are the key properties of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 480.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 141482986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).