5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

C26H29N7O — CID 138550248

IUPAC5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESC[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CCN1C1COC1
InChIInChI=1S/C26H29N7O/c1-18-11-31(6-7-32(18)21-12-34-13-21)23-9-24(29-17-28-23)33-22-8-20(3-2-19(22)10-30-33)26(16-27)14-25(15-26)4-5-25/h2-3,8-10,17-18,21H,4-7,11-15H2,1H3/t18-/m0/s1
InChIKeyUTCLNEFWKHZBPP-SFHVURJKSA-N
MW455.57 g/mol
LogP3.06
Rot. Bonds4

About 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138550248) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138550248
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESC[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CCN1C1COC1
InChIInChI=1S/C26H29N7O/c1-18-11-31(6-7-32(18)21-12-34-13-21)23-9-24(29-17-28-23)33-22-8-20(3-2-19(22)10-30-33)26(16-27)14-25(15-26)4-5-25/h2-3,8-10,17-18,21H,4-7,11-15H2,1H3/t18-/m0/s1
InChIKeyUTCLNEFWKHZBPP-SFHVURJKSA-N
XLogP3.06
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (CID 138550248) is 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is C[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CCN1C1COC1.
What is the InChIKey of 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is UTCLNEFWKHZBPP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N7O/c1-18-11-31(6-7-32(18)21-12-34-13-21)23-9-24(29-17-28-23)33-22-8-20(3-2-19(22)10-30-33)26(16-27)14-25(15-26)4-5-25/h2-3,8-10,17-18,21H,4-7,11-15H2,1H3/t18-/m0/s1.
What are the key properties of 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 455.57 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138550248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).