[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate

C32H35ClF2N6O2 — CID 154644222

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2/N=C/OC[C@@H]2CCCN2C)[C@H](C)C1
InChIInChI=1S/C32H35ClF2N6O2/c1-5-26(42)40-14-15-41(20(2)17-40)32(36-3)24-16-37-30(23-10-6-8-21-11-12-25(34)28(33)27(21)23)29(35)31(24)38-19-43-18-22-9-7-13-39(22)4/h5-6,8,10-12,16,19-20,22H,1,7,9,13-15,17-18H2,2-4H3/b36-32-,38-19+/t20-,22+/m1/s1
InChIKeyJJWCDPYKWQAQTJ-MVUODJMPSA-N
MW609.12 g/mol
LogP5.70
Rot. Bonds7

About [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate (PubChem CID 154644222) has the molecular formula C32H35ClF2N6O2 and a molecular weight of 609.12 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate
PubChem CID154644222
Molecular FormulaC32H35ClF2N6O2
Molecular Weight609.12 g/mol
Exact Mass608.25
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2/N=C/OC[C@@H]2CCCN2C)[C@H](C)C1
InChIInChI=1S/C32H35ClF2N6O2/c1-5-26(42)40-14-15-41(20(2)17-40)32(36-3)24-16-37-30(23-10-6-8-21-11-12-25(34)28(33)27(21)23)29(35)31(24)38-19-43-18-22-9-7-13-39(22)4/h5-6,8,10-12,16,19-20,22H,1,7,9,13-15,17-18H2,2-4H3/b36-32-,38-19+/t20-,22+/m1/s1
InChIKeyJJWCDPYKWQAQTJ-MVUODJMPSA-N
XLogP5.70
TPSA73.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.12
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate
CID 154990644
1-[(3R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 154644019
1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 154644081
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139596
1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412677
2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170310676
1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412276
(4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
CID 164596995
1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 161237323
tert-butyl (1R,5S)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645530
1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413322
1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 154643923

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate (CID 154644222) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate is C=CC(=O)N1CCN(/C(=N\C)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2/N=C/OC[C@@H]2CCCN2C)[C@H](C)C1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate?
The InChIKey is JJWCDPYKWQAQTJ-MVUODJMPSA-N. The full InChI is InChI=1S/C32H35ClF2N6O2/c1-5-26(42)40-14-15-41(20(2)17-40)32(36-3)24-16-37-30(23-10-6-8-21-11-12-25(34)28(33)27(21)23)29(35)31(24)38-19-43-18-22-9-7-13-39(22)4/h5-6,8,10-12,16,19-20,22H,1,7,9,13-15,17-18H2,2-4H3/b36-32-,38-19+/t20-,22+/m1/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate has a molecular weight of 609.12 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate is sourced from PubChem (CID 154644222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).