4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide

C32H37F2N11O2 — CID 170035369

About 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide

4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 170035369) has the molecular formula C32H37F2N11O2 and a molecular weight of 645.72 g/mol. Its IUPAC name is 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 170035369
• Molecular Formula: C32H37F2N11O2
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.31
• IUPAC Name: 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide
• SMILES: COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(C)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(C4CC(F)(F)C4)c3n2)CC1
• InChI: InChI=1S/C32H37F2N11O2/c1-18-14-36-44(17-18)26-6-5-22(15-35-26)20(3)38-30(46)31(47-4)9-7-21(8-10-31)27-40-28(39-25-11-19(2)42-43-25)24-16-37-45(29(24)41-27)23-12-32(33,34)13-23/h5-6,11,14-17,20-21,23H,7-10,12-13H2,1-4H3,(H,38,46)(H2,39,40,41,42,43)/t20-,21?,31?/m0/s1
• InChIKey: RUTSRRKEOMXXQS-YHWLLRHBSA-N
• XLogP: 5.38
• TPSA: 153.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide (CID 170035369) is 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(C)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(C4CC(F)(F)C4)c3n2)CC1.

What is the InChIKey of 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide?

The InChIKey is RUTSRRKEOMXXQS-YHWLLRHBSA-N. The full InChI is InChI=1S/C32H37F2N11O2/c1-18-14-36-44(17-18)26-6-5-22(15-35-26)20(3)38-30(46)31(47-4)9-7-21(8-10-31)27-40-28(39-25-11-19(2)42-43-25)24-16-37-45(29(24)41-27)23-12-32(33,34)13-23/h5-6,11,14-17,20-21,23H,7-10,12-13H2,1-4H3,(H,38,46)(H2,39,40,41,42,43)/t20-,21?,31?/m0/s1.

What are the key properties of 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide?

4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 645.72 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 170035369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).