2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine

C31H41N6O3S+ — CID 123456616

About 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine

2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine (PubChem CID 123456616) has the molecular formula C31H41N6O3S+ and a molecular weight of 577.78 g/mol. Its IUPAC name is 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
• PubChem CID: 123456616
• Molecular Formula: C31H41N6O3S+
• Molecular Weight: 577.78 g/mol
• Exact Mass: 577.30
• IUPAC Name: 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3[nH+]2)c(OC(C)C)cc1C1CCN(C)CC1
• InChI: InChI=1S/C31H40N6O3S/c1-19(2)40-27-18-24(22-12-15-37(6)16-13-22)21(5)17-26(27)34-31-35-29-23(11-14-32-29)30(36-31)33-25-9-7-8-10-28(25)41(38,39)20(3)4/h7-11,14,17-20,22H,12-13,15-16H2,1-6H3,(H3,32,33,34,35,36)/p+1
• InChIKey: SAHMNRNXZPYQHB-UHFFFAOYSA-O
• XLogP: 5.95
• TPSA: 113.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.78
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?

The IUPAC name of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine (CID 123456616) is 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine.

What is the SMILES notation for 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?

The canonical SMILES for 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3[nH+]2)c(OC(C)C)cc1C1CCN(C)CC1.

What is the InChIKey of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?

The InChIKey is SAHMNRNXZPYQHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N6O3S/c1-19(2)40-27-18-24(22-12-15-37(6)16-13-22)21(5)17-26(27)34-31-35-29-23(11-14-32-29)30(36-31)33-25-9-7-8-10-28(25)41(38,39)20(3)4/h7-11,14,17-20,22H,12-13,15-16H2,1-6H3,(H3,32,33,34,35,36)/p+1.

What are the key properties of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?

2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine has a molecular weight of 577.78 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine is sourced from PubChem (CID 123456616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).