(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

C40H45N7O — CID 142389162

IUPAC(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
SMILESC=c1c(Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CCCC6)cnc45)c3C)c2C)ncn/c1=C/C(C=O)=C\C.CCC
InChIInChI=1S/C37H37N7O.C3H8/c1-5-27(22-45)19-34-26(4)36(41-23-40-34)42-32-12-8-10-30(24(32)2)31-11-9-13-33(25(31)3)43-37-35-29(14-15-38-37)18-28(20-39-35)21-44-16-6-7-17-44;1-3-2/h5,8-15,18-20,22-23H,4,6-7,16-17,21H2,1-3H3,(H,38,43)(H,40,41,42);3H2,1-2H3/b27-5-,34-19+;
InChIKeyLJZSBIGNPMPOTP-UZYUZQHVSA-N
MW639.85 g/mol
LogP7.54
Rot. Bonds9

About (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

(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 (PubChem CID 142389162) has the molecular formula C40H45N7O and a molecular weight of 639.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142389162
Molecular FormulaC40H45N7O
Molecular Weight639.85 g/mol
Exact Mass639.37
IUPAC Name(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
SMILESC=c1c(Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CCCC6)cnc45)c3C)c2C)ncn/c1=C/C(C=O)=C\C.CCC
InChIInChI=1S/C37H37N7O.C3H8/c1-5-27(22-45)19-34-26(4)36(41-23-40-34)42-32-12-8-10-30(24(32)2)31-11-9-13-33(25(31)3)43-37-35-29(14-15-38-37)18-28(20-39-35)21-44-16-6-7-17-44;1-3-2/h5,8-15,18-20,22-23H,4,6-7,16-17,21H2,1-3H3,(H,38,43)(H,40,41,42);3H2,1-2H3/b27-5-,34-19+;
InChIKeyLJZSBIGNPMPOTP-UZYUZQHVSA-N
XLogP7.54
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.85
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
[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
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
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
acetaldehyde;ethane;N-[2-methyl-3-[2-methyl-3-[4-methyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 142389143
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
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
N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 146301222
1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135145762
8-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 135146575
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=c1c(Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CCCC6)cnc45)c3C)c2C)ncn/c1=C/C(C=O)=C\C.CCC.
What is the InChIKey of (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?
The InChIKey is LJZSBIGNPMPOTP-UZYUZQHVSA-N. The full InChI is InChI=1S/C37H37N7O.C3H8/c1-5-27(22-45)19-34-26(4)36(41-23-40-34)42-32-12-8-10-30(24(32)2)31-11-9-13-33(25(31)3)43-37-35-29(14-15-38-37)18-28(20-39-35)21-44-16-6-7-17-44;1-3-2/h5,8-15,18-20,22-23H,4,6-7,16-17,21H2,1-3H3,(H,38,43)(H,40,41,42);3H2,1-2H3/b27-5-,34-19+;.
What are the key properties of (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?
(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 has a molecular weight of 639.85 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142389162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).