5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

C22H15N9 — CID 155590025

IUPAC5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESC(#Cc1ccnc(-c2ccnc(N3Cc4cn[nH]c4C3)n2)n1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C22H15N9/c1(14-2-4-18-15(9-14)10-25-29-18)3-17-5-7-23-21(27-17)19-6-8-24-22(28-19)31-12-16-11-26-30-20(16)13-31/h2,4-11H,12-13H2,(H,25,29)(H,26,30)
InChIKeyAGAUVBNOASBOHR-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.45
Rot. Bonds2

About 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (PubChem CID 155590025) has the molecular formula C22H15N9 and a molecular weight of 405.43 g/mol. Its IUPAC name is 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.

Molecular Properties

Compound Name5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
PubChem CID155590025
Molecular FormulaC22H15N9
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESC(#Cc1ccnc(-c2ccnc(N3Cc4cn[nH]c4C3)n2)n1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C22H15N9/c1(14-2-4-18-15(9-14)10-25-29-18)3-17-5-7-23-21(27-17)19-6-8-24-22(28-19)31-12-16-11-26-30-20(16)13-31/h2,4-11H,12-13H2,(H,25,29)(H,26,30)
InChIKeyAGAUVBNOASBOHR-UHFFFAOYSA-N
XLogP2.45
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 163362533
6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline
CID 155590013
N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine
CID 155590126
5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590077
5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
CID 164941745
5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 167585458
4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine
CID 162683464
(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 162683266
tert-butyl 5-[2-[2-[2-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate;deuterioethane;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetaldehyde
CID 167697757
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683343
N-[dideuterio(pyridin-2-yl)methyl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683347
N-[(2,3-difluorophenyl)methyl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683473

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The IUPAC name of 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (CID 155590025) is 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.
What is the SMILES notation for 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The canonical SMILES for 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is C(#Cc1ccnc(-c2ccnc(N3Cc4cn[nH]c4C3)n2)n1)c1ccc2[nH]ncc2c1.
What is the InChIKey of 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The InChIKey is AGAUVBNOASBOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N9/c1(14-2-4-18-15(9-14)10-25-29-18)3-17-5-7-23-21(27-17)19-6-8-24-22(28-19)31-12-16-11-26-30-20(16)13-31/h2,4-11H,12-13H2,(H,25,29)(H,26,30).
What are the key properties of 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole has a molecular weight of 405.43 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is sourced from PubChem (CID 155590025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).