2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole

C18H14N6S — CID 168774160

IUPAC2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole
SMILESCc1nc2ccc(-c3c[nH]c4ncnc(-c5cnn(C)c5)c34)cc2s1
InChIInChI=1S/C18H14N6S/c1-10-23-14-4-3-11(5-15(14)25-10)13-7-19-18-16(13)17(20-9-21-18)12-6-22-24(2)8-12/h3-9H,1-2H3,(H,19,20,21)
InChIKeyBTRFQUQTEIOEEL-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.94
Rot. Bonds2

About 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole

2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole (PubChem CID 168774160) has the molecular formula C18H14N6S and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole
PubChem CID168774160
Molecular FormulaC18H14N6S
Molecular Weight346.42 g/mol
Exact Mass346.10
IUPAC Name2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole
SMILESCc1nc2ccc(-c3c[nH]c4ncnc(-c5cnn(C)c5)c34)cc2s1
InChIInChI=1S/C18H14N6S/c1-10-23-14-4-3-11(5-15(14)25-10)13-7-19-18-16(13)17(20-9-21-18)12-6-22-24(2)8-12/h3-9H,1-2H3,(H,19,20,21)
InChIKeyBTRFQUQTEIOEEL-UHFFFAOYSA-N
XLogP3.94
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole (CID 168774160) is 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole is Cc1nc2ccc(-c3c[nH]c4ncnc(-c5cnn(C)c5)c34)cc2s1.
What is the InChIKey of 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole?
The InChIKey is BTRFQUQTEIOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6S/c1-10-23-14-4-3-11(5-15(14)25-10)13-7-19-18-16(13)17(20-9-21-18)12-6-22-24(2)8-12/h3-9H,1-2H3,(H,19,20,21).
What are the key properties of 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole?
2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole has a molecular weight of 346.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 168774160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).