N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide

C18H26N6O2 — CID 69241129

About N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide

N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 69241129) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide
• PubChem CID: 69241129
• Molecular Formula: C18H26N6O2
• Molecular Weight: 358.45 g/mol
• Exact Mass: 358.21
• IUPAC Name: N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide
• SMILES: CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)C4CCCO4)C3)c12
• InChI: InChI=1S/C18H26N6O2/c1-2-12-8-20-15-14(12)16(23-11-22-15)24-6-5-18(19,10-24)9-21-17(25)13-4-3-7-26-13/h8,11,13H,2-7,9-10,19H2,1H3,(H,21,25)(H,20,22,23)/t13?,18-/m0/s1
• InChIKey: GHGBFPILLNQELW-UWBLVGDVSA-N
• XLogP: 0.72
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.45
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide?

The IUPAC name of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide (CID 69241129) is N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide.

What is the SMILES notation for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide?

The canonical SMILES for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide is CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)C4CCCO4)C3)c12.

What is the InChIKey of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide?

The InChIKey is GHGBFPILLNQELW-UWBLVGDVSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-2-12-8-20-15-14(12)16(23-11-22-15)24-6-5-18(19,10-24)9-21-17(25)13-4-3-7-26-13/h8,11,13H,2-7,9-10,19H2,1H3,(H,21,25)(H,20,22,23)/t13?,18-/m0/s1.

What are the key properties of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide?

N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 69241129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).