N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide

C40H41F2N7O2 — CID 166550473

IUPACN-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide
SMILESC#Cc1c(F)ccc2cc(C#N)cc(-c3ncc4c(N5CCCC(C)(C)C(N(C)C(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C40H41F2N7O2/c1-6-27-30(41)12-11-26-19-25(21-43)20-28(33(26)27)35-34(42)36-29(22-44-35)37(46-38(45-36)51-24-40-14-9-17-49(40)18-10-15-40)48-16-8-13-39(3,4)31(23-48)47(5)32(50)7-2/h1,7,11-12,19-20,22,31H,2,8-10,13-18,23-24H2,3-5H3
InChIKeyZSAMKUDGQBXKNT-UHFFFAOYSA-N
MW689.81 g/mol
LogP6.62
Rot. Bonds7

About N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide

N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide (PubChem CID 166550473) has the molecular formula C40H41F2N7O2 and a molecular weight of 689.81 g/mol. Its IUPAC name is N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide
PubChem CID166550473
Molecular FormulaC40H41F2N7O2
Molecular Weight689.81 g/mol
Exact Mass689.33
IUPAC NameN-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide
SMILESC#Cc1c(F)ccc2cc(C#N)cc(-c3ncc4c(N5CCCC(C)(C)C(N(C)C(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C40H41F2N7O2/c1-6-27-30(41)12-11-26-19-25(21-43)20-28(33(26)27)35-34(42)36-29(22-44-35)37(46-38(45-36)51-24-40-14-9-17-49(40)18-10-15-40)48-16-8-13-39(3,4)31(23-48)47(5)32(50)7-2/h1,7,11-12,19-20,22,31H,2,8-10,13-18,23-24H2,3-5H3
InChIKeyZSAMKUDGQBXKNT-UHFFFAOYSA-N
XLogP6.62
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide
CID 166551017
N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide
CID 166550788
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
tert-butyl (1R,5S)-3-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168987582
N-[1-[6-(2-aminopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide
CID 175815870
N-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]prop-2-enamide
CID 175943154
N-[(3R,4S)-4-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
CID 168987612
N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide
CID 168987645
N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
CID 175815800
1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 175816045
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167567267
3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol
CID 169184832

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide (CID 166550473) is N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cc(C#N)cc(-c3ncc4c(N5CCCC(C)(C)C(N(C)C(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide?
The InChIKey is ZSAMKUDGQBXKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N7O2/c1-6-27-30(41)12-11-26-19-25(21-43)20-28(33(26)27)35-34(42)36-29(22-44-35)37(46-38(45-36)51-24-40-14-9-17-49(40)18-10-15-40)48-16-8-13-39(3,4)31(23-48)47(5)32(50)7-2/h1,7,11-12,19-20,22,31H,2,8-10,13-18,23-24H2,3-5H3.
What are the key properties of N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide?
N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide has a molecular weight of 689.81 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,4-dimethylazepan-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 166550473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).