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

C27H27N7O3 — CID 162683456

IUPACtert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NC5CCC(O)C5)n4)n3)ccc21
InChIInChI=1S/C27H27N7O3/c1-27(2,3)37-26(36)34-23-9-5-17(14-18(23)16-30-34)4-6-19-10-12-28-24(31-19)22-11-13-29-25(33-22)32-20-7-8-21(35)15-20/h5,9-14,16,20-21,35H,7-8,15H2,1-3H3,(H,29,32,33)
InChIKeyOVLLSOVQWKOGCO-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.79
Rot. Bonds3

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

tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (PubChem CID 162683456) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
PubChem CID162683456
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Nametert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NC5CCC(O)C5)n4)n3)ccc21
InChIInChI=1S/C27H27N7O3/c1-27(2,3)37-26(36)34-23-9-5-17(14-18(23)16-30-34)4-6-19-10-12-28-24(31-19)22-11-13-29-25(33-22)32-20-7-8-21(35)15-20/h5,9-14,16,20-21,35H,7-8,15H2,1-3H3,(H,29,32,33)
InChIKeyOVLLSOVQWKOGCO-UHFFFAOYSA-N
XLogP3.79
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
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-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (CID 162683456) is tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NC5CCC(O)C5)n4)n3)ccc21.
What is the InChIKey of tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
The InChIKey is OVLLSOVQWKOGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-27(2,3)37-26(36)34-23-9-5-17(14-18(23)16-30-34)4-6-19-10-12-28-24(31-19)22-11-13-29-25(33-22)32-20-7-8-21(35)15-20/h5,9-14,16,20-21,35H,7-8,15H2,1-3H3,(H,29,32,33).
What are the key properties of tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?
tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is sourced from PubChem (CID 162683456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).