2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H18N4OS — CID 143694804

IUPAC2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(Nc2ccccc2S(=O)C(C)C)c2cc[nH]c2n1
InChIInChI=1S/C16H18N4OS/c1-10(2)22(21)14-7-5-4-6-13(14)20-16-12-8-9-17-15(12)18-11(3)19-16/h4-10H,1-3H3,(H2,17,18,19,20)
InChIKeyKRQFYGJTKBYACG-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.53
Rot. Bonds4

About 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 143694804) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID143694804
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(Nc2ccccc2S(=O)C(C)C)c2cc[nH]c2n1
InChIInChI=1S/C16H18N4OS/c1-10(2)22(21)14-7-5-4-6-13(14)20-16-12-8-9-17-15(12)18-11(3)19-16/h4-10H,1-3H3,(H2,17,18,19,20)
InChIKeyKRQFYGJTKBYACG-UHFFFAOYSA-N
XLogP3.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 143694804) is 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1nc(Nc2ccccc2S(=O)C(C)C)c2cc[nH]c2n1.
What is the InChIKey of 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KRQFYGJTKBYACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10(2)22(21)14-7-5-4-6-13(14)20-16-12-8-9-17-15(12)18-11(3)19-16/h4-10H,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 314.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 143694804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).