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

C18H19ClFN7O3 — CID 126667033

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

N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126667033) has the molecular formula C18H19ClFN7O3 and a molecular weight of 435.85 g/mol. Its IUPAC name is N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 126667033
• Molecular Formula: C18H19ClFN7O3
• Molecular Weight: 435.85 g/mol
• Exact Mass: 435.12
• IUPAC Name: N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CN(Cc1cc(F)cnc1Cl)C(=O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
• InChI: InChI=1S/C18H19ClFN7O3/c1-27(6-8-4-9(20)5-21-15(8)19)18(30)13-12-16(22-7-23-17(12)26-25-13)24-10-2-3-11(28)14(10)29/h4-5,7,10-11,14,28-29H,2-3,6H2,1H3,(H2,22,23,24,25,26)/t10-,11-,14+/m1/s1
• InChIKey: JAXJZVIGZVTLHI-GYSYKLTISA-N
• XLogP: 1.11
• TPSA: 140.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.85
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126667033) is N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(Cc1cc(F)cnc1Cl)C(=O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12.

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

The InChIKey is JAXJZVIGZVTLHI-GYSYKLTISA-N. The full InChI is InChI=1S/C18H19ClFN7O3/c1-27(6-8-4-9(20)5-21-15(8)19)18(30)13-12-16(22-7-23-17(12)26-25-13)24-10-2-3-11(28)14(10)29/h4-5,7,10-11,14,28-29H,2-3,6H2,1H3,(H2,22,23,24,25,26)/t10-,11-,14+/m1/s1.

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

N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 435.85 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126667033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).