(E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide

C45H40N16O6S — CID 155477832

IUPAC(E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)/C=C/C(=O)Nc3cnn(S(=O)(=O)CCc4cc(C)c(-c5cc6cc(NC(=O)/C=C/C(=O)Nc7cnn(C)c7)ncc6c(N)n5)cn4)c3)ncc2c(N)n1
InChIInChI=1S/C45H40N16O6S/c1-25-8-10-48-19-32(25)36-13-27-15-38(50-21-34(27)44(46)56-36)58-43(65)7-5-41(63)55-31-18-53-61(24-31)68(66,67)11-9-29-12-26(2)33(20-49-29)37-14-28-16-39(51-22-35(28)45(47)57-37)59-42(64)6-4-40(62)54-30-17-52-60(3)23-30/h4-8,10,12-24H,9,11H2,1-3H3,(H2,46,56)(H2,47,57)(H,54,62)(H,55,63)(H,50,58,65)(H,51,59,64)/b6-4+,7-5+
InChIKeyNLLLKXKQEBHMFJ-YDFGWWAZSA-N
MW932.99 g/mol
LogP4.10
Rot. Bonds14

About (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide

(E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide (PubChem CID 155477832) has the molecular formula C45H40N16O6S and a molecular weight of 932.99 g/mol. Its IUPAC name is (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide
PubChem CID155477832
Molecular FormulaC45H40N16O6S
Molecular Weight932.99 g/mol
Exact Mass932.30
IUPAC Name(E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)/C=C/C(=O)Nc3cnn(S(=O)(=O)CCc4cc(C)c(-c5cc6cc(NC(=O)/C=C/C(=O)Nc7cnn(C)c7)ncc6c(N)n5)cn4)c3)ncc2c(N)n1
InChIInChI=1S/C45H40N16O6S/c1-25-8-10-48-19-32(25)36-13-27-15-38(50-21-34(27)44(46)56-36)58-43(65)7-5-41(63)55-31-18-53-61(24-31)68(66,67)11-9-29-12-26(2)33(20-49-29)37-14-28-16-39(51-22-35(28)45(47)57-37)59-42(64)6-4-40(62)54-30-17-52-60(3)23-30/h4-8,10,12-24H,9,11H2,1-3H3,(H2,46,56)(H2,47,57)(H,54,62)(H,55,63)(H,50,58,65)(H,51,59,64)/b6-4+,7-5+
InChIKeyNLLLKXKQEBHMFJ-YDFGWWAZSA-N
XLogP4.10
TPSA315.56 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.99
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide?
The IUPAC name of (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide (CID 155477832) is (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide.
What is the SMILES notation for (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide?
The canonical SMILES for (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide is Cc1ccncc1-c1cc2cc(NC(=O)/C=C/C(=O)Nc3cnn(S(=O)(=O)CCc4cc(C)c(-c5cc6cc(NC(=O)/C=C/C(=O)Nc7cnn(C)c7)ncc6c(N)n5)cn4)c3)ncc2c(N)n1.
What is the InChIKey of (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide?
The InChIKey is NLLLKXKQEBHMFJ-YDFGWWAZSA-N. The full InChI is InChI=1S/C45H40N16O6S/c1-25-8-10-48-19-32(25)36-13-27-15-38(50-21-34(27)44(46)56-36)58-43(65)7-5-41(63)55-31-18-53-61(24-31)68(66,67)11-9-29-12-26(2)33(20-49-29)37-14-28-16-39(51-22-35(28)45(47)57-37)59-42(64)6-4-40(62)54-30-17-52-60(3)23-30/h4-8,10,12-24H,9,11H2,1-3H3,(H2,46,56)(H2,47,57)(H,54,62)(H,55,63)(H,50,58,65)(H,51,59,64)/b6-4+,7-5+.
What are the key properties of (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide?
(E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide has a molecular weight of 932.99 g/mol, XLogP of 4.10, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[8-amino-6-[6-[2-[4-[[(E)-4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-4-oxobut-2-enoyl]amino]pyrazol-1-yl]sulfonylethyl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-N'-(1-methylpyrazol-4-yl)but-2-enediamide is sourced from PubChem (CID 155477832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).