N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine

C14H13FN6S — CID 56597308

IUPACN-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine
SMILESCC1(C)Cc2[nH]ncc2-c2nc(Nc3ncc(F)cn3)sc21
InChIInChI=1S/C14H13FN6S/c1-14(2)3-9-8(6-18-21-9)10-11(14)22-13(19-10)20-12-16-4-7(15)5-17-12/h4-6H,3H2,1-2H3,(H,18,21)(H,16,17,19,20)
InChIKeyCCSYMSUOFQEYCF-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.04
Rot. Bonds2

About N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine

N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine (PubChem CID 56597308) has the molecular formula C14H13FN6S and a molecular weight of 316.37 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine
PubChem CID56597308
Molecular FormulaC14H13FN6S
Molecular Weight316.37 g/mol
Exact Mass316.09
IUPAC NameN-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine
SMILESCC1(C)Cc2[nH]ncc2-c2nc(Nc3ncc(F)cn3)sc21
InChIInChI=1S/C14H13FN6S/c1-14(2)3-9-8(6-18-21-9)10-11(14)22-13(19-10)20-12-16-4-7(15)5-17-12/h4-6H,3H2,1-2H3,(H,18,21)(H,16,17,19,20)
InChIKeyCCSYMSUOFQEYCF-UHFFFAOYSA-N
XLogP3.04
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,4-dimethyl-N-pyrimidin-2-yl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 46836788
9-ethyl-N-(5-fluoropyrimidin-2-yl)-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56643661
9-ethyl-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56603036
N-(5-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 46836566
N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666724
N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56603093
N-(5-fluoropyrimidin-2-yl)-9-[(4-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56603337
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56602969
9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71667005
N-(4-methylpyrimidin-2-yl)spiro[8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-9,1'-cyclopropane]-4-amine
CID 163708602
N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 46836712
5-methyl-N-(5-methylpyrimidin-2-yl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 56597311

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The IUPAC name of N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine (CID 56597308) is N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The canonical SMILES for N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine is CC1(C)Cc2[nH]ncc2-c2nc(Nc3ncc(F)cn3)sc21.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The InChIKey is CCSYMSUOFQEYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6S/c1-14(2)3-9-8(6-18-21-9)10-11(14)22-13(19-10)20-12-16-4-7(15)5-17-12/h4-6H,3H2,1-2H3,(H,18,21)(H,16,17,19,20).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine?
N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine has a molecular weight of 316.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine is sourced from PubChem (CID 56597308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).