5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

C25H28N6O2 — CID 138550719

About 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138550719) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
• PubChem CID: 138550719
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
• SMILES: CC(C)(O)[C@@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CCO1
• InChI: InChI=1S/C25H28N6O2/c1-23(2,32)20-12-30(7-8-33-20)21-10-22(28-16-27-21)31-19-9-18(4-3-17(19)11-29-31)25(15-26)13-24(14-25)5-6-24/h3-4,9-11,16,20,32H,5-8,12-14H2,1-2H3/t20-/m0/s1
• InChIKey: IBBZAFDPAUVUTA-FQEVSTJZSA-N
• XLogP: 3.13
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?

The IUPAC name of 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (CID 138550719) is 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.

What is the SMILES notation for 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?

The canonical SMILES for 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is CC(C)(O)[C@@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CCO1.

What is the InChIKey of 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?

The InChIKey is IBBZAFDPAUVUTA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-23(2,32)20-12-30(7-8-33-20)21-10-22(28-16-27-21)31-19-9-18(4-3-17(19)11-29-31)25(15-26)13-24(14-25)5-6-24/h3-4,9-11,16,20,32H,5-8,12-14H2,1-2H3/t20-/m0/s1.

What are the key properties of 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?

5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 444.54 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138550719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).