[1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone

C41H43N8OP — CID 170078466

IUPAC[1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone
SMILESCc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(C(=O)P)C4)cnc23)c1C
InChIInChI=1S/C41H43N8OP/c1-26-33(7-5-9-35(26)46-39-37-30(11-14-42-39)19-28(21-44-37)23-48-16-3-4-17-48)34-8-6-10-36(27(34)2)47-40-38-31(12-15-43-40)20-29(22-45-38)24-49-18-13-32(25-49)41(50)51/h5-12,14-15,19-22,32H,3-4,13,16-18,23-25,51H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyILASBYPDEDMKAX-UHFFFAOYSA-N
MW694.82 g/mol
LogP8.16
Rot. Bonds10

About [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone

[1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone (PubChem CID 170078466) has the molecular formula C41H43N8OP and a molecular weight of 694.82 g/mol. Its IUPAC name is [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone.

Molecular Properties

Compound Name[1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone
PubChem CID170078466
Molecular FormulaC41H43N8OP
Molecular Weight694.82 g/mol
Exact Mass694.33
IUPAC Name[1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone
SMILESCc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(C(=O)P)C4)cnc23)c1C
InChIInChI=1S/C41H43N8OP/c1-26-33(7-5-9-35(26)46-39-37-30(11-14-42-39)19-28(21-44-37)23-48-16-3-4-17-48)34-8-6-10-36(27(34)2)47-40-38-31(12-15-43-40)20-29(22-45-38)24-49-18-13-32(25-49)41(50)51/h5-12,14-15,19-22,32H,3-4,13,16-18,23-25,51H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyILASBYPDEDMKAX-UHFFFAOYSA-N
XLogP8.16
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone with MolForge

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Related Compounds

1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135145756
8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde
CID 135165280
N-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrido[3,4-b]pyrazin-5-amine
CID 135173836
1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 175878045
(E)-2-[(E)-[5-methylidene-6-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]pyrimidin-4-ylidene]methyl]but-2-enal;propane
CID 142389162
2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787406
N-[2-chloro-3-[2-chloro-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 135174096
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147787
N-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 166672808
2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone
CID 142389165
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;dihydrobromide
CID 155794534
2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787398

Frequently Asked Questions

What is the IUPAC name of [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone?
The IUPAC name of [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone (CID 170078466) is [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone.
What is the SMILES notation for [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone?
The canonical SMILES for [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone is Cc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(C(=O)P)C4)cnc23)c1C.
What is the InChIKey of [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone?
The InChIKey is ILASBYPDEDMKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N8OP/c1-26-33(7-5-9-35(26)46-39-37-30(11-14-42-39)19-28(21-44-37)23-48-16-3-4-17-48)34-8-6-10-36(27(34)2)47-40-38-31(12-15-43-40)20-29(22-45-38)24-49-18-13-32(25-49)41(50)51/h5-12,14-15,19-22,32H,3-4,13,16-18,23-25,51H2,1-2H3,(H,42,46)(H,43,47).
What are the key properties of [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone?
[1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone has a molecular weight of 694.82 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone is sourced from PubChem (CID 170078466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).