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

C31H40N6O2S — CID 143694798

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

2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 143694798) has the molecular formula C31H40N6O2S and a molecular weight of 560.77 g/mol. Its IUPAC name is 2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 143694798
• Molecular Formula: C31H40N6O2S
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.29
• IUPAC Name: 2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCN(C)C1
• InChI: InChI=1S/C31H40N6O2S/c1-19(2)39-27-17-24(22-10-9-15-37(6)18-22)21(5)16-26(27)34-31-35-29-23(13-14-32-29)30(36-31)33-25-11-7-8-12-28(25)40(38)20(3)4/h7-8,11-14,16-17,19-20,22H,9-10,15,18H2,1-6H3,(H3,32,33,34,35,36)
• InChIKey: AAIHMSVCXHRJRC-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	6.87
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-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 143694798) is 2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3ccccc3S(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCN(C)C1.

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

The InChIKey is AAIHMSVCXHRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2S/c1-19(2)39-27-17-24(22-10-9-15-37(6)18-22)21(5)16-26(27)34-31-35-29-23(13-14-32-29)30(36-31)33-25-11-7-8-12-28(25)40(38)20(3)4/h7-8,11-14,16-17,19-20,22H,9-10,15,18H2,1-6H3,(H3,32,33,34,35,36).

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

2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 560.77 g/mol, XLogP of 6.87, 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-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 143694798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).