butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline

C63H87FN9O6P — CID 176968122

IUPACbutanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C#N)CC5)nc(CC)nc4c3P)c12.CCCC=O.CNC(=O)C(C)CCC=O.CNCCCCCOc1ccc(C)c(N(C)C)c1.O=COCC1CCC2CCCN21
InChIInChI=1S/C28H25FN5P.C15H26N2O.C9H15NO2.C7H13NO2.C4H8O/c1-3-19-22(29)11-10-18-8-5-9-20(24(18)19)25-27(35)26-21(16-31-25)28(33-23(4-2)32-26)34-13-6-7-17(15-30)12-14-34;1-13-8-9-14(12-15(13)17(3)4)18-11-7-5-6-10-16-2;11-7-12-6-9-4-3-8-2-1-5-10(8)9;1-6(4-3-5-9)7(10)8-2;1-2-3-4-5/h1,5,8-11,16-17H,4,6-7,12-14,35H2,2H3;8-9,12,16H,5-7,10-11H2,1-4H3;7-9H,1-6H2;5-6H,3-4H2,1-2H3,(H,8,10);4H,2-3H2,1H3
InChIKeyVOWZNOGCIGJBFV-UHFFFAOYSA-N
MW1116.42 g/mol
LogP10.11
Rot. Bonds20

About butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline

butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline (PubChem CID 176968122) has the molecular formula C63H87FN9O6P and a molecular weight of 1116.42 g/mol. Its IUPAC name is butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline.

Molecular Properties

Compound Namebutanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline
PubChem CID176968122
Molecular FormulaC63H87FN9O6P
Molecular Weight1116.42 g/mol
Exact Mass1115.65
IUPAC Namebutanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C#N)CC5)nc(CC)nc4c3P)c12.CCCC=O.CNC(=O)C(C)CCC=O.CNCCCCCOc1ccc(C)c(N(C)C)c1.O=COCC1CCC2CCCN21
InChIInChI=1S/C28H25FN5P.C15H26N2O.C9H15NO2.C7H13NO2.C4H8O/c1-3-19-22(29)11-10-18-8-5-9-20(24(18)19)25-27(35)26-21(16-31-25)28(33-23(4-2)32-26)34-13-6-7-17(15-30)12-14-34;1-13-8-9-14(12-15(13)17(3)4)18-11-7-5-6-10-16-2;11-7-12-6-9-4-3-8-2-1-5-10(8)9;1-6(4-3-5-9)7(10)8-2;1-2-3-4-5/h1,5,8-11,16-17H,4,6-7,12-14,35H2,2H3;8-9,12,16H,5-7,10-11H2,1-4H3;7-9H,1-6H2;5-6H,3-4H2,1-2H3,(H,8,10);4H,2-3H2,1H3
InChIKeyVOWZNOGCIGJBFV-UHFFFAOYSA-N
XLogP10.11
TPSA182.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.42
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline with MolForge

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Related Compounds

1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
CID 176968124
[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-8-yl]phosphane;formaldehyde;methanol;3-[(4-nitrosophenoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176968432
1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
CID 166157463
[(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate
CID 176968312
3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylideneazocan-2-yl]methylamino]propanal;formaldehyde;2-formyl-N-methyl-4-(methylamino)-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;methanol
CID 171072984
2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine
CID 176937679
2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 176968399
tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde
CID 170572983
lithium;carbanide;[(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate
CID 176968311
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile
CID 170956403
N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide
CID 166551332
1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol
CID 166550400

Frequently Asked Questions

What is the IUPAC name of butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline?
The IUPAC name of butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline (CID 176968122) is butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline.
What is the SMILES notation for butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline?
The canonical SMILES for butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C#N)CC5)nc(CC)nc4c3P)c12.CCCC=O.CNC(=O)C(C)CCC=O.CNCCCCCOc1ccc(C)c(N(C)C)c1.O=COCC1CCC2CCCN21.
What is the InChIKey of butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline?
The InChIKey is VOWZNOGCIGJBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN5P.C15H26N2O.C9H15NO2.C7H13NO2.C4H8O/c1-3-19-22(29)11-10-18-8-5-9-20(24(18)19)25-27(35)26-21(16-31-25)28(33-23(4-2)32-26)34-13-6-7-17(15-30)12-14-34;1-13-8-9-14(12-15(13)17(3)4)18-11-7-5-6-10-16-2;11-7-12-6-9-4-3-8-2-1-5-10(8)9;1-6(4-3-5-9)7(10)8-2;1-2-3-4-5/h1,5,8-11,16-17H,4,6-7,12-14,35H2,2H3;8-9,12,16H,5-7,10-11H2,1-4H3;7-9H,1-6H2;5-6H,3-4H2,1-2H3,(H,8,10);4H,2-3H2,1H3.
What are the key properties of butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline?
butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline has a molecular weight of 1116.42 g/mol, XLogP of 10.11, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;N,2-dimethyl-5-oxopentanamide;1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl formate;N,N,2-trimethyl-5-[5-(methylamino)pentoxy]aniline is sourced from PubChem (CID 176968122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).