7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C24H24N4O2S — CID 155671488

IUPAC7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-c2nc(NC3CC3)c3cc(C)n(S(=O)(=O)Cc4ccccc4)c3n2)c1
InChIInChI=1S/C24H24N4O2S/c1-16-7-6-10-19(13-16)22-26-23(25-20-11-12-20)21-14-17(2)28(24(21)27-22)31(29,30)15-18-8-4-3-5-9-18/h3-10,13-14,20H,11-12,15H2,1-2H3,(H,25,26,27)
InChIKeyXBFOYFBDGQTUAR-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.67
Rot. Bonds6

About 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155671488) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155671488
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-c2nc(NC3CC3)c3cc(C)n(S(=O)(=O)Cc4ccccc4)c3n2)c1
InChIInChI=1S/C24H24N4O2S/c1-16-7-6-10-19(13-16)22-26-23(25-20-11-12-20)21-14-17(2)28(24(21)27-22)31(29,30)15-18-8-4-3-5-9-18/h3-10,13-14,20H,11-12,15H2,1-2H3,(H,25,26,27)
InChIKeyXBFOYFBDGQTUAR-UHFFFAOYSA-N
XLogP4.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 155671488) is 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-c2nc(NC3CC3)c3cc(C)n(S(=O)(=O)Cc4ccccc4)c3n2)c1.
What is the InChIKey of 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XBFOYFBDGQTUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-16-7-6-10-19(13-16)22-26-23(25-20-11-12-20)21-14-17(2)28(24(21)27-22)31(29,30)15-18-8-4-3-5-9-18/h3-10,13-14,20H,11-12,15H2,1-2H3,(H,25,26,27).
What are the key properties of 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 432.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-N-cyclopropyl-6-methyl-2-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155671488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).