N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H24N6S — CID 139502492

About N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139502492) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 139502492
• Molecular Formula: C19H24N6S
• Molecular Weight: 368.51 g/mol
• Exact Mass: 368.18
• IUPAC Name: N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CN(c1ncnc2[nH]ccc12)C1CC(CSN2CCn3cccc3C2)C1
• InChI: InChI=1S/C19H24N6S/c1-23(19-17-4-5-20-18(17)21-13-22-19)16-9-14(10-16)12-26-25-8-7-24-6-2-3-15(24)11-25/h2-6,13-14,16H,7-12H2,1H3,(H,20,21,22)
• InChIKey: DHUIWXPHFSRLOL-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 52.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 139502492) is N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CSN2CCn3cccc3C2)C1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is DHUIWXPHFSRLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-23(19-17-4-5-20-18(17)21-13-22-19)16-9-14(10-16)12-26-25-8-7-24-6-2-3-15(24)11-25/h2-6,13-14,16H,7-12H2,1H3,(H,20,21,22).

What are the key properties of N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 368.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139502492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).