3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C24H25F6N5O4 — CID 155823631

IUPAC3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(CNC2CCc3nc(N4CCCC4)ncc3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5.2C2HF3O2/c21-12-15-4-3-5-16(10-15)13-22-18-6-7-19-17(11-18)14-23-20(24-19)25-8-1-2-9-25;2*3-2(4,5)1(6)7/h3-5,10,14,18,22H,1-2,6-9,11,13H2;2*(H,6,7)
InChIKeyFCYGOYYUZQOSPN-UHFFFAOYSA-N
MW561.48 g/mol
LogP3.86
Rot. Bonds4

About 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823631) has the molecular formula C24H25F6N5O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823631
Molecular FormulaC24H25F6N5O4
Molecular Weight561.48 g/mol
Exact Mass561.18
IUPAC Name3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(CNC2CCc3nc(N4CCCC4)ncc3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5.2C2HF3O2/c21-12-15-4-3-5-16(10-15)13-22-18-6-7-19-17(11-18)14-23-20(24-19)25-8-1-2-9-25;2*3-2(4,5)1(6)7/h3-5,10,14,18,22H,1-2,6-9,11,13H2;2*(H,6,7)
InChIKeyFCYGOYYUZQOSPN-UHFFFAOYSA-N
XLogP3.86
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)
CID 155852724
2-morpholin-4-yl-N-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 155836539
N-[(3-ethoxyphenyl)methyl]-2-piperidin-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 71836090
3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 146133712
(6R)-N-[(2,5-difluorophenyl)methyl]-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 95111936
2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155848184
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155863795
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
(6R)-N-(2,3-dimethylphenyl)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 95111922

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155823631) is 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cccc(CNC2CCc3nc(N4CCCC4)ncc3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FCYGOYYUZQOSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5.2C2HF3O2/c21-12-15-4-3-5-16(10-15)13-22-18-6-7-19-17(11-18)14-23-20(24-19)25-8-1-2-9-25;2*3-2(4,5)1(6)7/h3-5,10,14,18,22H,1-2,6-9,11,13H2;2*(H,6,7).
What are the key properties of 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).