2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol

C25H28N6O — CID 162451531

IUPAC2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol
SMILES[C-]#[N+][C@@]1(c2ccc3cnn(-c4cc(N5CC[C@H](C(C)(C)O)[C@@H]5C)ncn4)c3c2)CC12CC2
InChIInChI=1S/C25H28N6O/c1-16-19(23(2,3)32)7-10-30(16)21-12-22(28-15-27-21)31-20-11-18(6-5-17(20)13-29-31)25(26-4)14-24(25)8-9-24/h5-6,11-13,15-16,19,32H,7-10,14H2,1-3H3/t16-,19-,25+/m0/s1
InChIKeyGZAIGQUPKSQGEO-RSLCBRBSSA-N
MW428.54 g/mol
LogP4.10
Rot. Bonds4

About 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol

2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol (PubChem CID 162451531) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol
PubChem CID162451531
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol
SMILES[C-]#[N+][C@@]1(c2ccc3cnn(-c4cc(N5CC[C@H](C(C)(C)O)[C@@H]5C)ncn4)c3c2)CC12CC2
InChIInChI=1S/C25H28N6O/c1-16-19(23(2,3)32)7-10-30(16)21-12-22(28-15-27-21)31-20-11-18(6-5-17(20)13-29-31)25(26-4)14-24(25)8-9-24/h5-6,11-13,15-16,19,32H,7-10,14H2,1-3H3/t16-,19-,25+/m0/s1
InChIKeyGZAIGQUPKSQGEO-RSLCBRBSSA-N
XLogP4.10
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138550516
2-[2-[6-[6-(1-methylcyclobutyl)indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
CID 138550296
(2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 156518841
5-[1-[6-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 163646776
2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138544188
(2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138550614
(2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138550530
2-[1-(6-chloropyrimidin-4-yl)indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138544226
1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile
CID 138550588
N-[[(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]pentan-2-yl]methyl]methanimine
CID 156518507
(2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 175911545
1-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]cyclopropane-1-carbonitrile
CID 138550416

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol (CID 162451531) is 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol is [C-]#[N+][C@@]1(c2ccc3cnn(-c4cc(N5CC[C@H](C(C)(C)O)[C@@H]5C)ncn4)c3c2)CC12CC2.
What is the InChIKey of 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol?
The InChIKey is GZAIGQUPKSQGEO-RSLCBRBSSA-N. The full InChI is InChI=1S/C25H28N6O/c1-16-19(23(2,3)32)7-10-30(16)21-12-22(28-15-27-21)31-20-11-18(6-5-17(20)13-29-31)25(26-4)14-24(25)8-9-24/h5-6,11-13,15-16,19,32H,7-10,14H2,1-3H3/t16-,19-,25+/m0/s1.
What are the key properties of 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol?
2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol has a molecular weight of 428.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-[6-[6-[(2S)-2-isocyanospiro[2.2]pentan-2-yl]indazol-1-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 162451531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).