N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H31N5O3S — CID 139502704

About N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139502704) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 139502704
• Molecular Formula: C20H31N5O3S
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.21
• IUPAC Name: N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COCCOC1CCN(S(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)CC1
• InChI: InChI=1S/C20H31N5O3S/c1-24(20-18-3-6-21-19(18)22-14-23-20)16-11-15(12-16)13-29(26)25-7-4-17(5-8-25)28-10-9-27-2/h3,6,14-17H,4-5,7-13H2,1-2H3,(H,21,22,23)
• InChIKey: GHCSYYVORCTRRG-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 139502704) is N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COCCOC1CCN(S(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)CC1.

What is the InChIKey of N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GHCSYYVORCTRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-24(20-18-3-6-21-19(18)22-14-23-20)16-11-15(12-16)13-29(26)25-7-4-17(5-8-25)28-10-9-27-2/h3,6,14-17H,4-5,7-13H2,1-2H3,(H,21,22,23).

What are the key properties of N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 421.57 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139502704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).