(2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C26H29N7O — CID 156518466

IUPAC(2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-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)CCN1C1CCOC1
InChIInChI=1S/C26H29N7O/c1-18-13-31(7-8-32(18)21-4-9-34-14-21)23-11-24(29-17-28-23)33-22-10-20(3-2-19(22)12-30-33)26(16-27)15-25(26)5-6-25/h2-3,10-12,17-18,21H,4-9,13-15H2,1H3/t18-,21?,26-/m0/s1
InChIKeyFQCGGCCNGKFEMR-OBQHNXFFSA-N
MW455.57 g/mol
LogP3.06
Rot. Bonds4

About (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

(2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 156518466) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID156518466
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name(2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-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)CCN1C1CCOC1
InChIInChI=1S/C26H29N7O/c1-18-13-31(7-8-32(18)21-4-9-34-14-21)23-11-24(29-17-28-23)33-22-10-20(3-2-19(22)12-30-33)26(16-27)15-25(26)5-6-25/h2-3,10-12,17-18,21H,4-9,13-15H2,1H3/t18-,21?,26-/m0/s1
InChIKeyFQCGGCCNGKFEMR-OBQHNXFFSA-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 (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 156518466) is (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-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)CCN1C1CCOC1.
What is the InChIKey of (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is FQCGGCCNGKFEMR-OBQHNXFFSA-N. The full InChI is InChI=1S/C26H29N7O/c1-18-13-31(7-8-32(18)21-4-9-34-14-21)23-11-24(29-17-28-23)33-22-10-20(3-2-19(22)12-30-33)26(16-27)15-25(26)5-6-25/h2-3,10-12,17-18,21H,4-9,13-15H2,1H3/t18-,21?,26-/m0/s1.
What are the key properties of (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
(2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-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 (2R)-2-[1-[6-[(3S)-3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 156518466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).