N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane

C31H37N7O2 — CID 171563137

IUPACN-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane
SMILESC.C=CCCN(CCNC=O)Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(C4=CCOCC4)nc32)cc1
InChIInChI=1S/C30H33N7O2.CH4/c1-2-3-16-36(17-15-32-21-38)20-22-6-8-24(9-7-22)37-29(25-5-4-14-33-28(25)31)35-27-11-10-26(34-30(27)37)23-12-18-39-19-13-23;/h2,4-12,14,21H,1,3,13,15-20H2,(H2,31,33)(H,32,38);1H4
InChIKeyUJBUYGSYOCIWKU-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.63
Rot. Bonds12

About N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane

N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane (PubChem CID 171563137) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane.

Molecular Properties

Compound NameN-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane
PubChem CID171563137
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC NameN-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane
SMILESC.C=CCCN(CCNC=O)Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(C4=CCOCC4)nc32)cc1
InChIInChI=1S/C30H33N7O2.CH4/c1-2-3-16-36(17-15-32-21-38)20-22-6-8-24(9-7-22)37-29(25-5-4-14-33-28(25)31)35-27-11-10-26(34-30(27)37)23-12-18-39-19-13-23;/h2,4-12,14,21H,1,3,13,15-20H2,(H2,31,33)(H,32,38);1H4
InChIKeyUJBUYGSYOCIWKU-UHFFFAOYSA-N
XLogP4.63
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane with MolForge

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Related Compounds

N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine
CID 177316802
N'-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]butane-1,4-diamine
CID 171563268
ethane;3-[3-(4-ethylphenyl)-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171102945
N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide
CID 171496179
[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 169175454
[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol;methane
CID 171495949
[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171493964
3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene
CID 171103414
ethane;3-[3-(4-ethylphenyl)-5-[5-(fluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495372
3-[3-[4-(chloromethyl)phenyl]-5-pyridin-3-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171493895
[4-[2-(2-amino-3-pyridinyl)-5-[2-(fluoromethyl)triazol-4-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methanol;ethane
CID 171495487
1-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 171563380

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane?
The IUPAC name of N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane (CID 171563137) is N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane.
What is the SMILES notation for N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane?
The canonical SMILES for N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane is C.C=CCCN(CCNC=O)Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(C4=CCOCC4)nc32)cc1.
What is the InChIKey of N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane?
The InChIKey is UJBUYGSYOCIWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2.CH4/c1-2-3-16-36(17-15-32-21-38)20-22-6-8-24(9-7-22)37-29(25-5-4-14-33-28(25)31)35-27-11-10-26(34-30(27)37)23-12-18-39-19-13-23;/h2,4-12,14,21H,1,3,13,15-20H2,(H2,31,33)(H,32,38);1H4.
What are the key properties of N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane?
N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane has a molecular weight of 539.68 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(3,6-dihydro-2H-pyran-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]formamide;methane is sourced from PubChem (CID 171563137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).