2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone

C84H99F2N25O6 — CID 167616157

About 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone

2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone (PubChem CID 167616157) has the molecular formula C84H99F2N25O6 and a molecular weight of 1592.88 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone
• PubChem CID: 167616157
• Molecular Formula: C84H99F2N25O6
• Molecular Weight: 1592.88 g/mol
• Exact Mass: 1591.82
• IUPAC Name: 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone
• SMILES: COC1CC(C(=O)N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)C1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CCC3C#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CCOCC3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CC3CC(F)(F)C3)n2)cn1
• InChI: InChI=1S/C21H24F2N6O.C21H23N7O.2C21H26N6O2/c1-28-12-15(11-25-28)26-20-24-5-4-18(27-20)14-7-16-2-3-17(8-14)29(16)19(30)6-13-9-21(22,23)10-13;1-27-12-15(11-24-27)25-21-23-7-6-19(26-21)14-8-16-3-4-17(9-14)28(16)20(29)18-5-2-13(18)10-22;1-26-12-15(11-23-26)24-21-22-6-5-19(25-21)13-7-16-3-4-17(8-13)27(16)20(28)14-9-18(10-14)29-2;1-26-13-16(12-23-26)24-21-22-7-4-19(25-21)15-10-17-2-3-18(11-15)27(17)20(28)14-5-8-29-9-6-14/h4-5,7,11-13,16-17H,2-3,6,8-10H2,1H3,(H,24,26,27);6-8,11-13,16-18H,2-5,9H2,1H3,(H,23,25,26);5-7,11-12,14,16-18H,3-4,8-10H2,1-2H3,(H,22,24,25);4,7,10,12-14,17-18H,2-3,5-6,8-9,11H2,1H3,(H,22,24,25)
• InChIKey: LTODADIJQBRYRE-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 346.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.88
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone?

The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone (CID 167616157) is 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone.

What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone?

The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone is COC1CC(C(=O)N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)C1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CCC3C#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CCOCC3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CC3CC(F)(F)C3)n2)cn1.

What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone?

The InChIKey is LTODADIJQBRYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O.C21H23N7O.2C21H26N6O2/c1-28-12-15(11-25-28)26-20-24-5-4-18(27-20)14-7-16-2-3-17(8-14)29(16)19(30)6-13-9-21(22,23)10-13;1-27-12-15(11-24-27)25-21-23-7-6-19(26-21)14-8-16-3-4-17(9-14)28(16)20(29)18-5-2-13(18)10-22;1-26-12-15(11-23-26)24-21-22-6-5-19(25-21)13-7-16-3-4-17(8-13)27(16)20(28)14-9-18(10-14)29-2;1-26-13-16(12-23-26)24-21-22-7-4-19(25-21)15-10-17-2-3-18(11-15)27(17)20(28)14-5-8-29-9-6-14/h4-5,7,11-13,16-17H,2-3,6,8-10H2,1H3,(H,24,26,27);6-8,11-13,16-18H,2-5,9H2,1H3,(H,23,25,26);5-7,11-12,14,16-18H,3-4,8-10H2,1-2H3,(H,22,24,25);4,7,10,12-14,17-18H,2-3,5-6,8-9,11H2,1H3,(H,22,24,25).

What are the key properties of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone?

2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone has a molecular weight of 1592.88 g/mol, XLogP of 11.24, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-methoxycyclobutyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclobutane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 167616157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).