7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine

C28H23FN8S — CID 24863667

IUPAC7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)c(F)cc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1
InChIInChI=1S/C28H23FN8S/c1-15-21(29)12-20-18(8-10-32-28(20)36-17-6-7-24-23(11-17)35-16(2)38-24)26(15)37-27-19(5-4-9-31-27)22-13-25(30-3)34-14-33-22/h4-14H,1-3H3,(H,31,37)(H,32,36)(H,30,33,34)
InChIKeyCFJKFHGHKXYSNI-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.98
Rot. Bonds6

About 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine

7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine (PubChem CID 24863667) has the molecular formula C28H23FN8S and a molecular weight of 522.61 g/mol. Its IUPAC name is 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine.

Molecular Properties

Compound Name7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine
PubChem CID24863667
Molecular FormulaC28H23FN8S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)c(F)cc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1
InChIInChI=1S/C28H23FN8S/c1-15-21(29)12-20-18(8-10-32-28(20)36-17-6-7-24-23(11-17)35-16(2)38-24)26(15)37-27-19(5-4-9-31-27)22-13-25(30-3)34-14-33-22/h4-14H,1-3H3,(H,31,37)(H,32,36)(H,30,33,34)
InChIKeyCFJKFHGHKXYSNI-UHFFFAOYSA-N
XLogP6.98
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine?
The IUPAC name of 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine (CID 24863667) is 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine.
What is the SMILES notation for 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine?
The canonical SMILES for 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine is CNc1cc(-c2cccnc2Nc2c(C)c(F)cc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1.
What is the InChIKey of 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine?
The InChIKey is CFJKFHGHKXYSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8S/c1-15-21(29)12-20-18(8-10-32-28(20)36-17-6-7-24-23(11-17)35-16(2)38-24)26(15)37-27-19(5-4-9-31-27)22-13-25(30-3)34-14-33-22/h4-14H,1-3H3,(H,31,37)(H,32,36)(H,30,33,34).
What are the key properties of 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine?
7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine has a molecular weight of 522.61 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine is sourced from PubChem (CID 24863667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).