N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide

C27H32FN7O2 — CID 135204339

About N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide

N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide (PubChem CID 135204339) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide
• PubChem CID: 135204339
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide
• SMILES: CC(C)(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@H]5CCCC[C@@H]5N)c34)cc2F)no1
• InChI: InChI=1S/C27H32FN7O2/c1-27(2,3)22-13-21(35-37-22)26(36)31-14-16-9-8-15(12-18(16)28)17-10-11-30-24-23(17)25(34-33-24)32-20-7-5-4-6-19(20)29/h8-13,19-20H,4-7,14,29H2,1-3H3,(H,31,36)(H2,30,32,33,34)/t19-,20-/m0/s1
• InChIKey: LNKCPROZYZSTIJ-PMACEKPBSA-N
• XLogP: 4.66
• TPSA: 134.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide (CID 135204339) is N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide is CC(C)(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@H]5CCCC[C@@H]5N)c34)cc2F)no1.

What is the InChIKey of N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide?

The InChIKey is LNKCPROZYZSTIJ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-27(2,3)22-13-21(35-37-22)26(36)31-14-16-9-8-15(12-18(16)28)17-10-11-30-24-23(17)25(34-33-24)32-20-7-5-4-6-19(20)29/h8-13,19-20H,4-7,14,29H2,1-3H3,(H,31,36)(H2,30,32,33,34)/t19-,20-/m0/s1.

What are the key properties of N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide?

N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135204339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).