(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C26H29N7O — CID 142556798

IUPAC(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)C[C@H](C)N1C1COC1
InChIInChI=1S/C26H29N7O/c1-17-10-31(11-18(2)32(17)21-12-34-13-21)23-8-24(29-16-28-23)33-22-7-20(4-3-19(22)9-30-33)26(15-27)14-25(26)5-6-25/h3-4,7-9,16-18,21H,5-6,10-14H2,1-2H3/t17-,18+,26-/m1/s1
InChIKeyPKDNPCKOOWBQPD-FIAZIHOUSA-N
MW455.57 g/mol
LogP3.06
Rot. Bonds4

About (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 142556798) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID142556798
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)C[C@H](C)N1C1COC1
InChIInChI=1S/C26H29N7O/c1-17-10-31(11-18(2)32(17)21-12-34-13-21)23-8-24(29-16-28-23)33-22-7-20(4-3-19(22)9-30-33)26(15-27)14-25(26)5-6-25/h3-4,7-9,16-18,21H,5-6,10-14H2,1-2H3/t17-,18+,26-/m1/s1
InChIKeyPKDNPCKOOWBQPD-FIAZIHOUSA-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

Analyze (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 142556798) is (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is C[C@@H]1CN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)C[C@H](C)N1C1COC1.
What is the InChIKey of (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is PKDNPCKOOWBQPD-FIAZIHOUSA-N. The full InChI is InChI=1S/C26H29N7O/c1-17-10-31(11-18(2)32(17)21-12-34-13-21)23-8-24(29-16-28-23)33-22-7-20(4-3-19(22)9-30-33)26(15-27)14-25(26)5-6-25/h3-4,7-9,16-18,21H,5-6,10-14H2,1-2H3/t17-,18+,26-/m1/s1.
What are the key properties of (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-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 (2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 142556798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).