2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)

C23H27F9N6O6S — CID 155852724

IUPAC2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(c2ncc3c(n2)CCC(NCc2nccs2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6S.3C2HF3O2/c1-22-5-7-23(8-6-22)17-20-11-13-10-14(2-3-15(13)21-17)19-12-16-18-4-9-24-16;3*3-2(4,5)1(6)7/h4,9,11,14,19H,2-3,5-8,10,12H2,1H3;3*(H,6,7)
InChIKeyYJEDHRUSDLZGQA-UHFFFAOYSA-N
MW686.55 g/mol
LogP3.23
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)

2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852724) has the molecular formula C23H27F9N6O6S and a molecular weight of 686.55 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155852724
Molecular FormulaC23H27F9N6O6S
Molecular Weight686.55 g/mol
Exact Mass686.16
IUPAC Name2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(c2ncc3c(n2)CCC(NCc2nccs2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6S.3C2HF3O2/c1-22-5-7-23(8-6-22)17-20-11-13-10-14(2-3-15(13)21-17)19-12-16-18-4-9-24-16;3*3-2(4,5)1(6)7/h4,9,11,14,19H,2-3,5-8,10,12H2,1H3;3*(H,6,7)
InChIKeyYJEDHRUSDLZGQA-UHFFFAOYSA-N
XLogP3.23
TPSA169.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.55
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823631
2-morpholin-4-yl-N-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 155836539
2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155848184
N-[(1-methylindol-3-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-6-amine
CID 131670697
1-tert-butyl-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 63001484
1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155845433
4-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxamide
CID 61283472
1-(6-tert-butyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-amine
CID 103278643
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid
CID 166274910
[1-ethyl-5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45163645
tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126818908
6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 67022898

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid) is CN1CCN(c2ncc3c(n2)CCC(NCc2nccs2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is YJEDHRUSDLZGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6S.3C2HF3O2/c1-22-5-7-23(8-6-22)17-20-11-13-10-14(2-3-15(13)21-17)19-12-16-18-4-9-24-16;3*3-2(4,5)1(6)7/h4,9,11,14,19H,2-3,5-8,10,12H2,1H3;3*(H,6,7).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid)?
2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.55 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-6-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).