(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol

C20H17N7O — CID 162683266

IUPAC(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-c2nccc(C#Cc3ccc4[nH]ncc4c3)n2)n1
InChIInChI=1S/C20H17N7O/c1-13(28)11-23-20-22-9-7-18(26-20)19-21-8-6-16(25-19)4-2-14-3-5-17-15(10-14)12-24-27-17/h3,5-10,12-13,28H,11H2,1H3,(H,24,27)(H,22,23,26)/t13-/m0/s1
InChIKeyTXHOXCMYCPHNKT-ZDUSSCGKSA-N
MW371.40 g/mol
LogP2.00
Rot. Bonds4

About (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 162683266) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID162683266
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-c2nccc(C#Cc3ccc4[nH]ncc4c3)n2)n1
InChIInChI=1S/C20H17N7O/c1-13(28)11-23-20-22-9-7-18(26-20)19-21-8-6-16(25-19)4-2-14-3-5-17-15(10-14)12-24-27-17/h3,5-10,12-13,28H,11H2,1H3,(H,24,27)(H,22,23,26)/t13-/m0/s1
InChIKeyTXHOXCMYCPHNKT-ZDUSSCGKSA-N
XLogP2.00
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol 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

4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine
CID 162683464
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
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683343
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
5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590077
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-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 163362533
tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683416
tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683264
tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683317
1-[(4-methylpyrimidin-2-yl)amino]propan-2-ol
CID 62958560

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 162683266) is (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol is C[C@H](O)CNc1nccc(-c2nccc(C#Cc3ccc4[nH]ncc4c3)n2)n1.
What is the InChIKey of (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is TXHOXCMYCPHNKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17N7O/c1-13(28)11-23-20-22-9-7-18(26-20)19-21-8-6-16(25-19)4-2-14-3-5-17-15(10-14)12-24-27-17/h3,5-10,12-13,28H,11H2,1H3,(H,24,27)(H,22,23,26)/t13-/m0/s1.
What are the key properties of (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol?
(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 371.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 162683266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).