4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide

C28H33FN12O2 — CID 168853548

About 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide

4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 168853548) has the molecular formula C28H33FN12O2 and a molecular weight of 588.65 g/mol. Its IUPAC name is 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide
• PubChem CID: 168853548
• Molecular Formula: C28H33FN12O2
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.28
• IUPAC Name: 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide
• SMILES: CCn1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)(C(=O)N[C@@H](C)c4cnc(-n5cc(F)cn5)cn4)CC3)nc21
• InChI: InChI=1S/C28H33FN12O2/c1-5-40-26-20(12-33-40)25(35-22-10-16(2)38-39-22)36-24(37-26)18-6-8-28(43-4,9-7-18)27(42)34-17(3)21-13-31-23(14-30-21)41-15-19(29)11-32-41/h10-15,17-18H,5-9H2,1-4H3,(H,34,42)(H2,35,36,37,38,39)/t17-,18?,28?/m0/s1
• InChIKey: NDVJSOGHJHSZMA-FESOMXASSA-N
• XLogP: 3.66
• TPSA: 166.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide?

The IUPAC name of 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide (CID 168853548) is 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide.

What is the SMILES notation for 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide?

The canonical SMILES for 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide is CCn1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)(C(=O)N[C@@H](C)c4cnc(-n5cc(F)cn5)cn4)CC3)nc21.

What is the InChIKey of 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide?

The InChIKey is NDVJSOGHJHSZMA-FESOMXASSA-N. The full InChI is InChI=1S/C28H33FN12O2/c1-5-40-26-20(12-33-40)25(35-22-10-16(2)38-39-22)36-24(37-26)18-6-8-28(43-4,9-7-18)27(42)34-17(3)21-13-31-23(14-30-21)41-15-19(29)11-32-41/h10-15,17-18H,5-9H2,1-4H3,(H,34,42)(H2,35,36,37,38,39)/t17-,18?,28?/m0/s1.

What are the key properties of 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide?

4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 588.65 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 168853548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).