N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide

C45H51N14O2+ — CID 123593210

IUPACN-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide
SMILESCN(C[n+]1cnc(N2CCC(C)(N(C)c3ccc(C(=O)NCc4ccccc4)cn3)C2)c2cc[nH]c21)C(=O)c1ccc(N(C)C2(C)CCN(c3ncnc4[nH]ccc34)C2)nc1
InChIInChI=1S/C45H50N14O2/c1-44(17-21-57(26-44)39-34-15-19-46-38(34)51-28-52-39)56(5)37-14-12-33(25-49-37)43(61)54(3)30-59-29-53-41(35-16-20-47-40(35)59)58-22-18-45(2,27-58)55(4)36-13-11-32(24-48-36)42(60)50-23-31-9-7-6-8-10-31/h6-16,19-20,24-25,28-29H,17-18,21-23,26-27,30H2,1-5H3,(H2,46,50,51,52,60)/p+1
InChIKeyXNJYHEBANMYPIX-UHFFFAOYSA-O
MW820.00 g/mol
LogP4.78
Rot. Bonds12

About N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide

N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 123593210) has the molecular formula C45H51N14O2+ and a molecular weight of 820.00 g/mol. Its IUPAC name is N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide
PubChem CID123593210
Molecular FormulaC45H51N14O2+
Molecular Weight820.00 g/mol
Exact Mass819.43
IUPAC NameN-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide
SMILESCN(C[n+]1cnc(N2CCC(C)(N(C)c3ccc(C(=O)NCc4ccccc4)cn3)C2)c2cc[nH]c21)C(=O)c1ccc(N(C)C2(C)CCN(c3ncnc4[nH]ccc34)C2)nc1
InChIInChI=1S/C45H50N14O2/c1-44(17-21-57(26-44)39-34-15-19-46-38(34)51-28-52-39)56(5)37-14-12-33(25-49-37)43(61)54(3)30-59-29-53-41(35-16-20-47-40(35)59)58-22-18-45(2,27-58)55(4)36-13-11-32(24-48-36)42(60)50-23-31-9-7-6-8-10-31/h6-16,19-20,24-25,28-29H,17-18,21-23,26-27,30H2,1-5H3,(H2,46,50,51,52,60)/p+1
InChIKeyXNJYHEBANMYPIX-UHFFFAOYSA-O
XLogP4.78
TPSA162.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.00
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide (CID 123593210) is N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide is CN(C[n+]1cnc(N2CCC(C)(N(C)c3ccc(C(=O)NCc4ccccc4)cn3)C2)c2cc[nH]c21)C(=O)c1ccc(N(C)C2(C)CCN(c3ncnc4[nH]ccc34)C2)nc1.
What is the InChIKey of N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is XNJYHEBANMYPIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H50N14O2/c1-44(17-21-57(26-44)39-34-15-19-46-38(34)51-28-52-39)56(5)37-14-12-33(25-49-37)43(61)54(3)30-59-29-53-41(35-16-20-47-40(35)59)58-22-18-45(2,27-58)55(4)36-13-11-32(24-48-36)42(60)50-23-31-9-7-6-8-10-31/h6-16,19-20,24-25,28-29H,17-18,21-23,26-27,30H2,1-5H3,(H2,46,50,51,52,60)/p+1.
What are the key properties of N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 820.00 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 123593210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).