ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H44N4O2 — CID 142602577

About ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142602577) has the molecular formula C23H44N4O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 142602577
• Molecular Formula: C23H44N4O2
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.35
• IUPAC Name: ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC.CC.CC1CC(CCC(C)n2ccc3c(N)ncnc32)C1.COC(C)(C)O
• InChI: InChI=1S/C15H22N4.C4H10O2.2C2H6/c1-10-7-12(8-10)4-3-11(2)19-6-5-13-14(16)17-9-18-15(13)19;1-4(2,5)6-3;2*1-2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H2,16,17,18);5H,1-3H3;2*1-2H3
• InChIKey: GOECINWKTRFPBP-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 86.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 142602577) is ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC.CC.CC1CC(CCC(C)n2ccc3c(N)ncnc32)C1.COC(C)(C)O.

What is the InChIKey of ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GOECINWKTRFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4.C4H10O2.2C2H6/c1-10-7-12(8-10)4-3-11(2)19-6-5-13-14(16)17-9-18-15(13)19;1-4(2,5)6-3;2*1-2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H2,16,17,18);5H,1-3H3;2*1-2H3.

What are the key properties of ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 408.63 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methoxypropan-2-ol;7-[4-(3-methylcyclobutyl)butan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142602577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).