3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

C18H20N8OS — CID 144966836

IUPAC3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)N(C)C)C4)ncc1N
InChIInChI=1S/C18H20N8OS/c1-25(2)18(27)26-4-3-11-13(8-26)28-17-15(11)16(22-9-23-17)24-14-5-10(6-19)12(20)7-21-14/h5-7,9,19H,3-4,8,20H2,1-2H3,(H,21,22,23,24)/b19-6+
InChIKeyRVXMDGHOESSXJY-KPSZGOFPSA-N
MW396.48 g/mol
LogP2.45
Rot. Bonds3

About 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (PubChem CID 144966836) has the molecular formula C18H20N8OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.

Molecular Properties

Compound Name3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
PubChem CID144966836
Molecular FormulaC18H20N8OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)N(C)C)C4)ncc1N
InChIInChI=1S/C18H20N8OS/c1-25(2)18(27)26-4-3-11-13(8-26)28-17-15(11)16(22-9-23-17)24-14-5-10(6-19)12(20)7-21-14/h5-7,9,19H,3-4,8,20H2,1-2H3,(H,21,22,23,24)/b19-6+
InChIKeyRVXMDGHOESSXJY-KPSZGOFPSA-N
XLogP2.45
TPSA124.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide with MolForge

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Related Compounds

3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 158105475
2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 123459510
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
2-methanimidoyl-4-N-[11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 144966810
2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 123937415
2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide
CID 144847771
methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
CID 144847682
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144771456
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N,N-dimethylformamide
CID 144847779
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144847845
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The IUPAC name of 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (CID 144966836) is 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.
What is the SMILES notation for 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The canonical SMILES for 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)N(C)C)C4)ncc1N.
What is the InChIKey of 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The InChIKey is RVXMDGHOESSXJY-KPSZGOFPSA-N. The full InChI is InChI=1S/C18H20N8OS/c1-25(2)18(27)26-4-3-11-13(8-26)28-17-15(11)16(22-9-23-17)24-14-5-10(6-19)12(20)7-21-14/h5-7,9,19H,3-4,8,20H2,1-2H3,(H,21,22,23,24)/b19-6+.
What are the key properties of 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide has a molecular weight of 396.48 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is sourced from PubChem (CID 144966836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).