N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide

C28H35N9O — CID 171496179

IUPACN-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide
SMILESCCN(CCCNC=O)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCNCC4)cc3)c2n1
InChIInChI=1S/C28H35N9O/c1-2-36(16-4-12-31-20-38)25-11-10-24-28(34-25)37(27(33-24)23-5-3-13-32-26(23)29)22-8-6-21(7-9-22)19-35-17-14-30-15-18-35/h3,5-11,13,20,30H,2,4,12,14-19H2,1H3,(H2,29,32)(H,31,38)
InChIKeyVXUXDERGIGBLOX-UHFFFAOYSA-N
MW513.65 g/mol
LogP2.43
Rot. Bonds11

About N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide

N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide (PubChem CID 171496179) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide
PubChem CID171496179
Molecular FormulaC28H35N9O
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC NameN-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide
SMILESCCN(CCCNC=O)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCNCC4)cc3)c2n1
InChIInChI=1S/C28H35N9O/c1-2-36(16-4-12-31-20-38)25-11-10-24-28(34-25)37(27(33-24)23-5-3-13-32-26(23)29)22-8-6-21(7-9-22)19-35-17-14-30-15-18-35/h3,5-11,13,20,30H,2,4,12,14-19H2,1H3,(H2,29,32)(H,31,38)
InChIKeyVXUXDERGIGBLOX-UHFFFAOYSA-N
XLogP2.43
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171069116
3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495198
5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methylpyridin-2-one
CID 171103460
5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane
CID 171495365
2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane
CID 171103434
N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane
CID 171494002
3-[5-cyclohexa-1,5-dien-1-yl-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068847
3-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-methylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171563228
3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171103320
3-[3-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171494459
3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171494981
3-[3-[4-(4,7-diazaspiro[2.5]octan-7-ylmethyl)phenyl]-5-(4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495971

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide?
The IUPAC name of 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) is N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide.
What is the SMILES notation for N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide?
The canonical SMILES for N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide is CCN(CCCNC=O)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCNCC4)cc3)c2n1.
What is the InChIKey of N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide?
The InChIKey is VXUXDERGIGBLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c1-2-36(16-4-12-31-20-38)25-11-10-24-28(34-25)37(27(33-24)23-5-3-13-32-26(23)29)22-8-6-21(7-9-22)19-35-17-14-30-15-18-35/h3,5-11,13,20,30H,2,4,12,14-19H2,1H3,(H2,29,32)(H,31,38).
What are the key properties of N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide?
N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide has a molecular weight of 513.65 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-ethylamino]propyl]formamide is sourced from PubChem (CID 171496179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).