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

C28H24N8S — CID 24863500

IUPAC6-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)ccc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1
InChIInChI=1S/C28H24N8S/c1-16-6-8-20-19(10-12-31-27(20)35-18-7-9-24-23(13-18)34-17(2)37-24)26(16)36-28-21(5-4-11-30-28)22-14-25(29-3)33-15-32-22/h4-15H,1-3H3,(H,30,36)(H,31,35)(H,29,32,33)
InChIKeyUPABYWZSQBEEII-UHFFFAOYSA-N
MW504.62 g/mol
LogP6.84
Rot. Bonds6

About 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

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 24863500) has the molecular formula C28H24N8S and a molecular weight of 504.62 g/mol. Its IUPAC name is 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 Name6-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 CID24863500
Molecular FormulaC28H24N8S
Molecular Weight504.62 g/mol
Exact Mass504.18
IUPAC Name6-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)ccc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1
InChIInChI=1S/C28H24N8S/c1-16-6-8-20-19(10-12-31-27(20)35-18-7-9-24-23(13-18)34-17(2)37-24)26(16)36-28-21(5-4-11-30-28)22-14-25(29-3)33-15-32-22/h4-15H,1-3H3,(H,30,36)(H,31,35)(H,29,32,33)
InChIKeyUPABYWZSQBEEII-UHFFFAOYSA-N
XLogP6.84
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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 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 24863500) is 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 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 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)ccc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1.
What is the InChIKey of 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 UPABYWZSQBEEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8S/c1-16-6-8-20-19(10-12-31-27(20)35-18-7-9-24-23(13-18)34-17(2)37-24)26(16)36-28-21(5-4-11-30-28)22-14-25(29-3)33-15-32-22/h4-15H,1-3H3,(H,30,36)(H,31,35)(H,29,32,33).
What are the key properties of 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?
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 504.62 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 24863500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).