N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C19H20ClFN6O4 — CID 126666820

About N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126666820) has the molecular formula C19H20ClFN6O4 and a molecular weight of 450.86 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 126666820
• Molecular Formula: C19H20ClFN6O4
• Molecular Weight: 450.86 g/mol
• Exact Mass: 450.12
• IUPAC Name: N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CN(Cc1cc(F)ccc1Cl)C(=O)c1[nH]nc2ncnc(N[C@@H]3COC[C@@H](O)[C@H]3O)c12
• InChI: InChI=1S/C19H20ClFN6O4/c1-27(5-9-4-10(21)2-3-11(9)20)19(30)15-14-17(22-8-23-18(14)26-25-15)24-12-6-31-7-13(28)16(12)29/h2-4,8,12-13,16,28-29H,5-7H2,1H3,(H2,22,23,24,25,26)/t12-,13-,16+/m1/s1
• InChIKey: YUIICOZVGPHUGD-IOASZLSFSA-N
• XLogP: 0.95
• TPSA: 136.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.86
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126666820) is N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(Cc1cc(F)ccc1Cl)C(=O)c1[nH]nc2ncnc(N[C@@H]3COC[C@@H](O)[C@H]3O)c12.

What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is YUIICOZVGPHUGD-IOASZLSFSA-N. The full InChI is InChI=1S/C19H20ClFN6O4/c1-27(5-9-4-10(21)2-3-11(9)20)19(30)15-14-17(22-8-23-18(14)26-25-15)24-12-6-31-7-13(28)16(12)29/h2-4,8,12-13,16,28-29H,5-7H2,1H3,(H2,22,23,24,25,26)/t12-,13-,16+/m1/s1.

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

N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 450.86 g/mol, XLogP of 0.95, 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-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126666820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).