tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

C27H23N9O2 — CID 162683401

IUPACtert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ncccn5)n4)n3)ccc21
InChIInChI=1S/C27H23N9O2/c1-27(2,3)38-26(37)36-22-8-6-18(15-19(22)16-33-36)5-7-20-9-13-30-24(34-20)21-10-14-31-25(35-21)32-17-23-28-11-4-12-29-23/h4,6,8-16H,17H2,1-3H3,(H,31,32,35)
InChIKeyOFOCEPRKWUKVNC-UHFFFAOYSA-N
MW505.54 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (PubChem CID 162683401) has the molecular formula C27H23N9O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
PubChem CID162683401
Molecular FormulaC27H23N9O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC Nametert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ncccn5)n4)n3)ccc21
InChIInChI=1S/C27H23N9O2/c1-27(2,3)38-26(37)36-22-8-6-18(15-19(22)16-33-36)5-7-20-9-13-30-24(34-20)21-10-14-31-25(35-21)32-17-23-28-11-4-12-29-23/h4,6,8-16H,17H2,1-3H3,(H,31,32,35)
InChIKeyOFOCEPRKWUKVNC-UHFFFAOYSA-N
XLogP3.87
TPSA133.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683264
CID 162683375
CID 162683375
tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683317
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-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683285
tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683456
tert-butyl 5-[2-[2-[2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 169059764
tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683304
tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate
CID 162683288
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
tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
CID 53418182
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
CID 172532327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (CID 162683401) is tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ncccn5)n4)n3)ccc21.
What is the InChIKey of tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The InChIKey is OFOCEPRKWUKVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O2/c1-27(2,3)38-26(37)36-22-8-6-18(15-19(22)16-33-36)5-7-20-9-13-30-24(34-20)21-10-14-31-25(35-21)32-17-23-28-11-4-12-29-23/h4,6,8-16H,17H2,1-3H3,(H,31,32,35).
What are the key properties of tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate has a molecular weight of 505.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is sourced from PubChem (CID 162683401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).