3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide

C18H13Cl2N7S — CID 66801280

IUPAC3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)c(-c2nc3ccnc(Nc4cc(C)ncn4)c3s2)c(Cl)c1
InChIInChI=1S/C18H13Cl2N7S/c1-8-4-13(25-7-24-8)27-17-15-12(2-3-23-17)26-18(28-15)14-10(19)5-9(16(21)22)6-11(14)20/h2-7H,1H3,(H3,21,22)(H,23,24,25,27)
InChIKeyPKMAEEPZJFSPNX-UHFFFAOYSA-N
MW430.32 g/mol
LogP4.79
Rot. Bonds4

About 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide

3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide (PubChem CID 66801280) has the molecular formula C18H13Cl2N7S and a molecular weight of 430.32 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide
PubChem CID66801280
Molecular FormulaC18H13Cl2N7S
Molecular Weight430.32 g/mol
Exact Mass429.03
IUPAC Name3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)c(-c2nc3ccnc(Nc4cc(C)ncn4)c3s2)c(Cl)c1
InChIInChI=1S/C18H13Cl2N7S/c1-8-4-13(25-7-24-8)27-17-15-12(2-3-23-17)26-18(28-15)14-10(19)5-9(16(21)22)6-11(14)20/h2-7H,1H3,(H3,21,22)(H,23,24,25,27)
InChIKeyPKMAEEPZJFSPNX-UHFFFAOYSA-N
XLogP4.79
TPSA113.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine
CID 66807105
tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane
CID 161127573
3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
CID 86668995
1-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethane-1,2-diol
CID 66801305
2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 56953484
2-(2,6-dichlorophenyl)-N-(6-methylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 67383612
1-[2-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]-3-(2-hydroxyethyl)urea
CID 56952418
[4-chloro-3-[4-[(6-methylpyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]phenyl]methanol
CID 67383423
4-N-[2-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine
CID 118178371
2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboximidamide
CID 24691587
2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 66801583
1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-6-methylpiperidine-3-carbonitrile
CID 123349690

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide?
The IUPAC name of 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide (CID 66801280) is 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cc(Cl)c(-c2nc3ccnc(Nc4cc(C)ncn4)c3s2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide?
The InChIKey is PKMAEEPZJFSPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N7S/c1-8-4-13(25-7-24-8)27-17-15-12(2-3-23-17)26-18(28-15)14-10(19)5-9(16(21)22)6-11(14)20/h2-7H,1H3,(H3,21,22)(H,23,24,25,27).
What are the key properties of 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide?
3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide has a molecular weight of 430.32 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 66801280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).