4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate

C25H31ClN6O2 — CID 134251402

IUPAC4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCn1c(CN2CN(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIInChI=1S/C25H31ClN6O2/c1-25(2,3)24(33)34-13-5-4-12-31-19-8-9-21(26)28-23(19)29-22(31)15-30-16-32(17-6-7-17)18-10-11-27-14-20(18)30/h8-11,14,17H,4-7,12-13,15-16H2,1-3H3
InChIKeyPFGXFLVBQRDQKV-UHFFFAOYSA-N
MW483.02 g/mol
LogP4.80
Rot. Bonds8

About 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate

4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate (PubChem CID 134251402) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate
PubChem CID134251402
Molecular FormulaC25H31ClN6O2
Molecular Weight483.02 g/mol
Exact Mass482.22
IUPAC Name4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCn1c(CN2CN(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIInChI=1S/C25H31ClN6O2/c1-25(2,3)24(33)34-13-5-4-12-31-19-8-9-21(26)28-23(19)29-22(31)15-30-16-32(17-6-7-17)18-10-11-27-14-20(18)30/h8-11,14,17H,4-7,12-13,15-16H2,1-3H3
InChIKeyPFGXFLVBQRDQKV-UHFFFAOYSA-N
XLogP4.80
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 86698151
CID 86698151
CID 88544945
CID 88544945
CID 67991775
CID 67991775
CID 86698149
CID 86698149
CID 86698154
CID 86698154
CID 88538331
CID 88538331
CID 118737719
CID 118737719
CID 156016406
CID 156016406
CID 156019848
CID 156019848
CID 86763369
CID 86763369
CID 117679061
CID 117679061
CID 118737713
CID 118737713

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate (CID 134251402) is 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCn1c(CN2CN(C3CC3)c3ccncc32)nc2nc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate?
The InChIKey is PFGXFLVBQRDQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-25(2,3)24(33)34-13-5-4-12-31-19-8-9-21(26)28-23(19)29-22(31)15-30-16-32(17-6-7-17)18-10-11-27-14-20(18)30/h8-11,14,17H,4-7,12-13,15-16H2,1-3H3.
What are the key properties of 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate?
4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate has a molecular weight of 483.02 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-cyclopropyl-2H-imidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134251402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).