N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride

C18H26Cl2N6S — CID 171686499

IUPACN-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
SMILESCC(C)CN(Cc1cnn(C)c1)c1ncnc2sc3c(c12)CCNC3.Cl.Cl
InChIInChI=1S/C18H24N6S.2ClH/c1-12(2)8-24(10-13-6-22-23(3)9-13)17-16-14-4-5-19-7-15(14)25-18(16)21-11-20-17;;/h6,9,11-12,19H,4-5,7-8,10H2,1-3H3;2*1H
InChIKeyQQCWUQJZQSKLBC-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.58
Rot. Bonds5

About N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride

N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride (PubChem CID 171686499) has the molecular formula C18H26Cl2N6S and a molecular weight of 429.42 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
PubChem CID171686499
Molecular FormulaC18H26Cl2N6S
Molecular Weight429.42 g/mol
Exact Mass428.13
IUPAC NameN-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
SMILESCC(C)CN(Cc1cnn(C)c1)c1ncnc2sc3c(c12)CCNC3.Cl.Cl
InChIInChI=1S/C18H24N6S.2ClH/c1-12(2)8-24(10-13-6-22-23(3)9-13)17-16-14-4-5-19-7-15(14)25-18(16)21-11-20-17;;/h6,9,11-12,19H,4-5,7-8,10H2,1-3H3;2*1H
InChIKeyQQCWUQJZQSKLBC-UHFFFAOYSA-N
XLogP3.58
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride with MolForge

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Related Compounds

2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol
CID 75588332
N-(2-pyridin-3-yloxypropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50975075
3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one
CID 162228621
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine
CID 104557392
3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 50960500
1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 61438748
4-[2-(1-phenylpyrazol-4-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50965561
N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 50961788
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 81223373
4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95137497
4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 174205985

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride?
The IUPAC name of N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride (CID 171686499) is N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride.
What is the SMILES notation for N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride?
The canonical SMILES for N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride is CC(C)CN(Cc1cnn(C)c1)c1ncnc2sc3c(c12)CCNC3.Cl.Cl.
What is the InChIKey of N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride?
The InChIKey is QQCWUQJZQSKLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6S.2ClH/c1-12(2)8-24(10-13-6-22-23(3)9-13)17-16-14-4-5-19-7-15(14)25-18(16)21-11-20-17;;/h6,9,11-12,19H,4-5,7-8,10H2,1-3H3;2*1H.
What are the key properties of N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride?
N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride has a molecular weight of 429.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride is sourced from PubChem (CID 171686499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).