(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide

C17H24F3N7O3S — CID 70114180

About (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide

(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide (PubChem CID 70114180) has the molecular formula C17H24F3N7O3S and a molecular weight of 463.49 g/mol. Its IUPAC name is (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
• PubChem CID: 70114180
• Molecular Formula: C17H24F3N7O3S
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.16
• IUPAC Name: (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
• SMILES: CCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2C1C[C@H](C(N)=O)C(O)C1O
• InChI: InChI=1S/C17H24F3N7O3S/c1-2-3-5-22-14-10-15(24-16(23-14)31-6-4-17(18,19)20)27(26-25-10)9-7-8(13(21)30)11(28)12(9)29/h8-9,11-12,28-29H,2-7H2,1H3,(H2,21,30)(H,22,23,24)/t8-,9?,11?,12?/m0/s1
• InChIKey: OBADPNFOGGZODM-HBAJHCFKSA-N
• XLogP: 1.25
• TPSA: 152.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?

The IUPAC name of (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide (CID 70114180) is (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide.

What is the SMILES notation for (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?

The canonical SMILES for (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide is CCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2C1C[C@H](C(N)=O)C(O)C1O.

What is the InChIKey of (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?

The InChIKey is OBADPNFOGGZODM-HBAJHCFKSA-N. The full InChI is InChI=1S/C17H24F3N7O3S/c1-2-3-5-22-14-10-15(24-16(23-14)31-6-4-17(18,19)20)27(26-25-10)9-7-8(13(21)30)11(28)12(9)29/h8-9,11-12,28-29H,2-7H2,1H3,(H2,21,30)(H,22,23,24)/t8-,9?,11?,12?/m0/s1.

What are the key properties of (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?

(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 1.25, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 70114180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).