4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile

C18H9FN8S — CID 84973120

IUPAC4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile
SMILES[C-]#[N+]c1cccc(F)c1-c1nc2c(C#N)cnc(Nc3cc(N)ncn3)c2s1
InChIInChI=1S/C18H9FN8S/c1-22-11-4-2-3-10(19)14(11)18-27-15-9(6-20)7-23-17(16(15)28-18)26-13-5-12(21)24-8-25-13/h2-5,7-8H,(H3,21,23,24,25,26)
InChIKeyZOPCEUMMRKOTBV-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.04
Rot. Bonds3

About 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile

4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile (PubChem CID 84973120) has the molecular formula C18H9FN8S and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile
PubChem CID84973120
Molecular FormulaC18H9FN8S
Molecular Weight388.39 g/mol
Exact Mass388.07
IUPAC Name4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile
SMILES[C-]#[N+]c1cccc(F)c1-c1nc2c(C#N)cnc(Nc3cc(N)ncn3)c2s1
InChIInChI=1S/C18H9FN8S/c1-22-11-4-2-3-10(19)14(11)18-27-15-9(6-20)7-23-17(16(15)28-18)26-13-5-12(21)24-8-25-13/h2-5,7-8H,(H3,21,23,24,25,26)
InChIKeyZOPCEUMMRKOTBV-UHFFFAOYSA-N
XLogP4.04
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine
CID 447958
7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
Pyridothieno[3,2-d]pyrimidine deriv. 74
CID 5328422
Pyridothieno[3,2-d]pyrimidine deriv. 75
CID 5328423
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 36
CID 6539301
2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
CID 11422035
12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906
8-Thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190908
4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 86297077
N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2509600

Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile?
The IUPAC name of 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile (CID 84973120) is 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile.
What is the SMILES notation for 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile?
The canonical SMILES for 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile is [C-]#[N+]c1cccc(F)c1-c1nc2c(C#N)cnc(Nc3cc(N)ncn3)c2s1.
What is the InChIKey of 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile?
The InChIKey is ZOPCEUMMRKOTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9FN8S/c1-22-11-4-2-3-10(19)14(11)18-27-15-9(6-20)7-23-17(16(15)28-18)26-13-5-12(21)24-8-25-13/h2-5,7-8H,(H3,21,23,24,25,26).
What are the key properties of 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile?
4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile has a molecular weight of 388.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminopyrimidin-4-yl)amino]-2-(2-fluoro-6-isocyanophenyl)-[1,3]thiazolo[5,4-c]pyridine-7-carbonitrile is sourced from PubChem (CID 84973120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).