tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

C27H27N7O3 — CID 162683285

IUPACtert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCC5CCOC5)n4)n3)ccc21
InChIInChI=1S/C27H27N7O3/c1-27(2,3)37-26(35)34-23-7-5-18(14-20(23)16-31-34)4-6-21-8-11-28-24(32-21)22-9-12-29-25(33-22)30-15-19-10-13-36-17-19/h5,7-9,11-12,14,16,19H,10,13,15,17H2,1-3H3,(H,29,30,33)
InChIKeyMDBOFHYMFPZPRW-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (PubChem CID 162683285) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
PubChem CID162683285
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Nametert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCC5CCOC5)n4)n3)ccc21
InChIInChI=1S/C27H27N7O3/c1-27(2,3)37-26(35)34-23-7-5-18(14-20(23)16-31-34)4-6-21-8-11-28-24(32-21)22-9-12-29-25(33-22)30-15-19-10-13-36-17-19/h5,7-9,11-12,14,16,19H,10,13,15,17H2,1-3H3,(H,29,30,33)
InChIKeyMDBOFHYMFPZPRW-UHFFFAOYSA-N
XLogP3.91
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (CID 162683285) is tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCC5CCOC5)n4)n3)ccc21.
What is the InChIKey of tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The InChIKey is MDBOFHYMFPZPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-27(2,3)37-26(35)34-23-7-5-18(14-20(23)16-31-34)4-6-21-8-11-28-24(32-21)22-9-12-29-25(33-22)30-15-19-10-13-36-17-19/h5,7-9,11-12,14,16,19H,10,13,15,17H2,1-3H3,(H,29,30,33).
What are the key properties of tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is sourced from PubChem (CID 162683285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).