4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C19H21N7OS — CID 144771456

IUPAC4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)C)C4)cnc1N
InChIInChI=1S/C19H21N7OS/c1-26(2)19(27)10-3-4-13-14(6-10)28-18-15(13)17(23-9-24-18)25-12-5-11(7-20)16(21)22-8-12/h5,7-10,20H,3-4,6H2,1-2H3,(H2,21,22)(H,23,24,25)/b20-7+
InChIKeyDWEBWHZZYNJMQJ-IFRROFPPSA-N
MW395.49 g/mol
LogP2.60
Rot. Bonds4

About 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 144771456) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID144771456
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)C)C4)cnc1N
InChIInChI=1S/C19H21N7OS/c1-26(2)19(27)10-3-4-13-14(6-10)28-18-15(13)17(23-9-24-18)25-12-5-11(7-20)16(21)22-8-12/h5,7-10,20H,3-4,6H2,1-2H3,(H2,21,22)(H,23,24,25)/b20-7+
InChIKeyDWEBWHZZYNJMQJ-IFRROFPPSA-N
XLogP2.60
TPSA120.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771347
(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
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
ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771427
N,N-dimethyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414486
4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123715453
4-[(6-chloro-1H-indazol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123667527
(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158155309
4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123745939
N,N-dimethyl-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159629055
[2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
CID 163985676
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)C)C4)cnc1N.
What is the InChIKey of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is DWEBWHZZYNJMQJ-IFRROFPPSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-26(2)19(27)10-3-4-13-14(6-10)28-18-15(13)17(23-9-24-18)25-12-5-11(7-20)16(21)22-8-12/h5,7-10,20H,3-4,6H2,1-2H3,(H2,21,22)(H,23,24,25)/b20-7+.
What are the key properties of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 144771456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).