2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine

C33H45N7O4S — CID 121296883

About 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine

2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine (PubChem CID 121296883) has the molecular formula C33H45N7O4S and a molecular weight of 635.84 g/mol. Its IUPAC name is 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine.

Molecular Properties

• Compound Name: 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine
• PubChem CID: 121296883
• Molecular Formula: C33H45N7O4S
• Molecular Weight: 635.84 g/mol
• Exact Mass: 635.33
• IUPAC Name: 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine
• SMILES: COCCN1CCCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4ccn(N)c4n3)cc2C)C1
• InChI: InChI=1S/C33H45N7O4S/c1-21(2)44-29-19-26(24-10-9-14-39(20-24)16-17-43-6)23(5)18-28(29)36-33-37-31(25-13-15-40(34)32(25)38-33)35-27-11-7-8-12-30(27)45(41,42)22(3)4/h7-8,11-13,15,18-19,21-22,24H,9-10,14,16-17,20,34H2,1-6H3,(H2,35,36,37,38)
• InChIKey: GAKLTUHHSNZSDT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 136.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.84
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine?

The IUPAC name of 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine (CID 121296883) is 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine.

What is the SMILES notation for 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine?

The canonical SMILES for 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine is COCCN1CCCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4ccn(N)c4n3)cc2C)C1.

What is the InChIKey of 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine?

The InChIKey is GAKLTUHHSNZSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O4S/c1-21(2)44-29-19-26(24-10-9-14-39(20-24)16-17-43-6)23(5)18-28(29)36-33-37-31(25-13-15-40(34)32(25)38-33)35-27-11-7-8-12-30(27)45(41,42)22(3)4/h7-8,11-13,15,18-19,21-22,24H,9-10,14,16-17,20,34H2,1-6H3,(H2,35,36,37,38).

What are the key properties of 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine?

2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine has a molecular weight of 635.84 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine-2,4,7-triamine is sourced from PubChem (CID 121296883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).