N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C₁₈H₁₇F₃N₆O₂ — CID 126666996

About N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126666996) has the molecular formula C₁₈H₁₇F₃N₆O₂ and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 126666996
• Molecular Formula: C₁₈H₁₇F₃N₆O₂
• Molecular Weight: 406.37 g/mol
• Exact Mass: 406.14
• IUPAC Name: N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: O=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@H]3CC[C@H](F)[C@@H]3O)c12
• InChI: InChI=1S/C18H17F3N6O2/c19-9-1-2-10(20)8(5-9)6-22-18(29)14-13-16(23-7-24-17(13)27-26-14)25-12-4-3-11(21)15(12)28/h1-2,5,7,11-12,15,28H,3-4,6H2,(H,22,29)(H2,23,24,25,26,27)/t11-,12-,15-/m0/s1
• InChIKey: CMPKYIOCUOXKJG-HUBLWGQQSA-N
• XLogP: 1.83
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.37
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126666996) is N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is O=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@H]3CC[C@H](F)[C@@H]3O)c12.

What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is CMPKYIOCUOXKJG-HUBLWGQQSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-9-1-2-10(20)8(5-9)6-22-18(29)14-13-16(23-7-24-17(13)27-26-14)25-12-4-3-11(21)15(12)28/h1-2,5,7,11-12,15,28H,3-4,6H2,(H,22,29)(H2,23,24,25,26,27)/t11-,12-,15-/m0/s1.

What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126666996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126666996 — identifiers, structure, computed properties (public domain)

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