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

IUPAC5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)[C@@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CCO1
InChIInChI=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
InChIKeyIBBZAFDPAUVUTA-FQEVSTJZSA-N
MW444.54 g/mol
LogP3.13
Rot. Bonds4

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 Name5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138550719
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name5-[1-[6-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)[C@@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CCO1
InChIInChI=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
InChIKeyIBBZAFDPAUVUTA-FQEVSTJZSA-N
XLogP3.13
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).