2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine

C33H44N8O3S2 — CID 122635371

About 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine

2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine (PubChem CID 122635371) has the molecular formula C33H44N8O3S2 and a molecular weight of 664.90 g/mol. Its IUPAC name is 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine
• PubChem CID: 122635371
• Molecular Formula: C33H44N8O3S2
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.30
• IUPAC Name: 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine
• SMILES: CCCN(CCNCCN1CCCC1)c1nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc(Nc2cc(C)[nH]n2)c1OC
• InChI: InChI=1S/C33H44N8O3S2/c1-4-18-41(22-17-34-16-21-40-19-8-9-20-40)32-30(44-3)31(35-29-23-25(2)38-39-29)36-33(37-32)45-27-12-14-28(15-13-27)46(42,43)24-26-10-6-5-7-11-26/h5-7,10-15,23,34H,4,8-9,16-22,24H2,1-3H3,(H2,35,36,37,38,39)
• InChIKey: CABYLAANXITVKE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.90
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine (CID 122635371) is 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine is CCCN(CCNCCN1CCCC1)c1nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc(Nc2cc(C)[nH]n2)c1OC.

What is the InChIKey of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine?

The InChIKey is CABYLAANXITVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O3S2/c1-4-18-41(22-17-34-16-21-40-19-8-9-20-40)32-30(44-3)31(35-29-23-25(2)38-39-29)36-33(37-32)45-27-12-14-28(15-13-27)46(42,43)24-26-10-6-5-7-11-26/h5-7,10-15,23,34H,4,8-9,16-22,24H2,1-3H3,(H2,35,36,37,38,39).

What are the key properties of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine?

2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine has a molecular weight of 664.90 g/mol, XLogP of 5.29, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 122635371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).