tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate

C30H35N7O2 — CID 174278661

IUPACtert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate
SMILESC=CCC(N1CCN(C(=O)OC(C)(C)C)CC1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21
InChIInChI=1S/C30H35N7O2/c1-5-10-25(35-17-19-36(20-18-35)29(38)39-30(2,3)4)37-27(22-13-9-16-32-26(22)31)34-24-15-14-23(33-28(24)37)21-11-7-6-8-12-21/h5-9,11-16,25H,1,10,17-20H2,2-4H3,(H2,31,32)
InChIKeyRRXXABQIZOINON-UHFFFAOYSA-N
MW525.66 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate (PubChem CID 174278661) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate
PubChem CID174278661
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Nametert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate
SMILESC=CCC(N1CCN(C(=O)OC(C)(C)C)CC1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21
InChIInChI=1S/C30H35N7O2/c1-5-10-25(35-17-19-36(20-18-35)29(38)39-30(2,3)4)37-27(22-13-9-16-32-26(22)31)34-24-15-14-23(33-28(24)37)21-11-7-6-8-12-21/h5-9,11-16,25H,1,10,17-20H2,2-4H3,(H2,31,32)
InChIKeyRRXXABQIZOINON-UHFFFAOYSA-N
XLogP5.37
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate (CID 174278661) is tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate is C=CCC(N1CCN(C(=O)OC(C)(C)C)CC1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21.
What is the InChIKey of tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate?
The InChIKey is RRXXABQIZOINON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-5-10-25(35-17-19-36(20-18-35)29(38)39-30(2,3)4)37-27(22-13-9-16-32-26(22)31)34-24-15-14-23(33-28(24)37)21-11-7-6-8-12-21/h5-9,11-16,25H,1,10,17-20H2,2-4H3,(H2,31,32).
What are the key properties of tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate has a molecular weight of 525.66 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 174278661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).