tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate

C23H26N6O3 — CID 175403882

IUPACtert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C#Cc2cc(-n3ccc4cnc(N)nc43)ccn2)CC1
InChIInChI=1S/C23H26N6O3/c1-22(2,3)32-21(30)28-12-8-23(31,9-13-28)7-4-17-14-18(5-10-25-17)29-11-6-16-15-26-20(24)27-19(16)29/h5-6,10-11,14-15,31H,8-9,12-13H2,1-3H3,(H2,24,26,27)
InChIKeyBQLFFCCUJJLYIS-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 175403882) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID175403882
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C#Cc2cc(-n3ccc4cnc(N)nc43)ccn2)CC1
InChIInChI=1S/C23H26N6O3/c1-22(2,3)32-21(30)28-12-8-23(31,9-13-28)7-4-17-14-18(5-10-25-17)29-11-6-16-15-26-20(24)27-19(16)29/h5-6,10-11,14-15,31H,8-9,12-13H2,1-3H3,(H2,24,26,27)
InChIKeyBQLFFCCUJJLYIS-UHFFFAOYSA-N
XLogP2.51
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate (CID 175403882) is tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C#Cc2cc(-n3ccc4cnc(N)nc43)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is BQLFFCCUJJLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-22(2,3)32-21(30)28-12-8-23(31,9-13-28)7-4-17-14-18(5-10-25-17)29-11-6-16-15-26-20(24)27-19(16)29/h5-6,10-11,14-15,31H,8-9,12-13H2,1-3H3,(H2,24,26,27).
What are the key properties of tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 175403882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).