N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide

C58H48N16O3 — CID 145037432

IUPACN-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide
SMILESCC/N=C(\C1=CNc2c(cncc2-c2ccoc2)N1)c1cc(-c2cncc(NC(=O)c3ccccc3)c2)nc(-c2cc(-c3cncc4[nH]c(C5=NCNc6cnc(-c7cncc(CN8CCCC8)c7)cc65)nc34)co2)c1N
InChIInChI=1S/C58H48N16O3/c1-2-64-52(49-28-66-53-42(35-10-13-76-30-35)23-62-25-47(53)70-49)41-18-45(37-15-39(22-61-21-37)69-58(75)34-8-4-3-5-9-34)71-56(51(41)59)50-16-38(31-77-50)43-24-63-26-48-54(43)73-57(72-48)55-40-17-44(65-27-46(40)67-32-68-55)36-14-33(19-60-20-36)29-74-11-6-7-12-74/h3-5,8-10,13-28,30-31,66-67,70H,2,6-7,11-12,29,32,59H2,1H3,(H,69,75)(H,72,73)/b64-52-
InChIKeyVFUVLOWAXPVDHX-XFHKVSLASA-N
MW1017.13 g/mol
LogP10.29
Rot. Bonds13

About N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide

N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide (PubChem CID 145037432) has the molecular formula C58H48N16O3 and a molecular weight of 1017.13 g/mol. Its IUPAC name is N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide
PubChem CID145037432
Molecular FormulaC58H48N16O3
Molecular Weight1017.13 g/mol
Exact Mass1016.41
IUPAC NameN-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide
SMILESCC/N=C(\C1=CNc2c(cncc2-c2ccoc2)N1)c1cc(-c2cncc(NC(=O)c3ccccc3)c2)nc(-c2cc(-c3cncc4[nH]c(C5=NCNc6cnc(-c7cncc(CN8CCCC8)c7)cc65)nc34)co2)c1N
InChIInChI=1S/C58H48N16O3/c1-2-64-52(49-28-66-53-42(35-10-13-76-30-35)23-62-25-47(53)70-49)41-18-45(37-15-39(22-61-21-37)69-58(75)34-8-4-3-5-9-34)71-56(51(41)59)50-16-38(31-77-50)43-24-63-26-48-54(43)73-57(72-48)55-40-17-44(65-27-46(40)67-32-68-55)36-14-33(19-60-20-36)29-74-11-6-7-12-74/h3-5,8-10,13-28,30-31,66-67,70H,2,6-7,11-12,29,32,59H2,1H3,(H,69,75)(H,72,73)/b64-52-
InChIKeyVFUVLOWAXPVDHX-XFHKVSLASA-N
XLogP10.29
TPSA251.47 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001017.13
LogP ≤ 510.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958720
Roscovitine derivative 1
CID 73353575
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
2-(2-furanylmethyl)-3-[[2-(3-pyridinyl)-3H-benzimidazol-5-yl]amino]-3H-isoindol-1-one
CID 5307293
5-(2-furyl)-6-pyrimidin-4-yl-3H-imidazo[4,5-b]pyridine
CID 11952504
2'(2-(benzofuran-2-yl)pyrimidin-4-yl)-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
CID 53246589
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54580897
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-methylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54582875
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54587800
(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-(4-propan-2-yloxy-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 49822240
[3-[2-(Furan-2-yl)-1-methylimidazo[4,5-c]pyridin-7-yl]phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
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3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]propanamide
CID 145961668

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide (CID 145037432) is N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide is CC/N=C(\C1=CNc2c(cncc2-c2ccoc2)N1)c1cc(-c2cncc(NC(=O)c3ccccc3)c2)nc(-c2cc(-c3cncc4[nH]c(C5=NCNc6cnc(-c7cncc(CN8CCCC8)c7)cc65)nc34)co2)c1N.
What is the InChIKey of N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide?
The InChIKey is VFUVLOWAXPVDHX-XFHKVSLASA-N. The full InChI is InChI=1S/C58H48N16O3/c1-2-64-52(49-28-66-53-42(35-10-13-76-30-35)23-62-25-47(53)70-49)41-18-45(37-15-39(22-61-21-37)69-58(75)34-8-4-3-5-9-34)71-56(51(41)59)50-16-38(31-77-50)43-24-63-26-48-54(43)73-57(72-48)55-40-17-44(65-27-46(40)67-32-68-55)36-14-33(19-60-20-36)29-74-11-6-7-12-74/h3-5,8-10,13-28,30-31,66-67,70H,2,6-7,11-12,29,32,59H2,1H3,(H,69,75)(H,72,73)/b64-52-.
What are the key properties of N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide?
N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide has a molecular weight of 1017.13 g/mol, XLogP of 10.29, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-amino-4-[N-ethyl-C-[8-(furan-3-yl)-1,4-dihydropyrido[3,4-b]pyrazin-3-yl]carbonimidoyl]-6-[4-[2-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydropyrido[3,4-d]pyrimidin-4-yl]-3H-imidazo[4,5-c]pyridin-7-yl]furan-2-yl]-2-pyridinyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145037432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).