2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H38ClF2N7O — CID 156836333

IUPAC2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=Nc1nc(C2=CCCc3cccc(Cl)c32)c(F)cc1/C(=N/CCCC1CCCN1C)N1CCN(C(=O)C(=C)F)C(CC#N)C1
InChIInChI=1S/C34H38ClF2N7O/c1-22(36)34(45)44-19-18-43(21-25(44)14-15-38)33(40-16-6-10-24-11-7-17-42(24)3)27-20-29(37)31(41-32(27)39-2)26-12-4-8-23-9-5-13-28(35)30(23)26/h5,9,12-13,20,24-25H,1-2,4,6-8,10-11,14,16-19,21H2,3H3/b40-33-
InChIKeyLAJIJLWEFLXFKL-WORPLNTISA-N
MW634.18 g/mol
LogP6.11
Rot. Bonds9

About 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 156836333) has the molecular formula C34H38ClF2N7O and a molecular weight of 634.18 g/mol. Its IUPAC name is 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID156836333
Molecular FormulaC34H38ClF2N7O
Molecular Weight634.18 g/mol
Exact Mass633.28
IUPAC Name2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=Nc1nc(C2=CCCc3cccc(Cl)c32)c(F)cc1/C(=N/CCCC1CCCN1C)N1CCN(C(=O)C(=C)F)C(CC#N)C1
InChIInChI=1S/C34H38ClF2N7O/c1-22(36)34(45)44-19-18-43(21-25(44)14-15-38)33(40-16-6-10-24-11-7-17-42(24)3)27-20-29(37)31(41-32(27)39-2)26-12-4-8-23-9-5-13-28(35)30(23)26/h5,9,12-13,20,24-25H,1-2,4,6-8,10-11,14,16-19,21H2,3H3/b40-33-
InChIKeyLAJIJLWEFLXFKL-WORPLNTISA-N
XLogP6.11
TPSA88.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

1-((2R,5S)-4-((Z)-6-Chloro-7-(2-fluorophenyl)-2-(methylimino)-1-neopentyl-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one 2,2,2-trifluoroacetate
CID 147917378
6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-1-(4-isopropyl-1-methyl-6-oxo-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
CID 148505245
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-1-[2-isopropyl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido [2,3-d]pyrimidin-2-one
CID 153292434
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)-7-[norcaran-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 153292470
1-((2R,5S)-4-(6-Chloro-7-(2-fluorophenyl)-2-imino-1-neopentyl-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 153292504
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292507
6-Chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 148097347
3-[6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-2-oxo-pyrido[2,3-d]pyrimidin-1-yl]-2,2-dimethyl-propanenitrile
CID 148185157
6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-1-isopropyl-pyrido[2,3-d]pyrimidin-2-one
CID 149737478
3-[6-Chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]-2-oxo-pyrido[2,3-d]pyrimidin-1-yl]-2,2-dimethyl-propanenitrile
CID 152027486
2-[4-[6-Chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 153292726
2-[1-[6-Chloro-1-(2,2-dimethypropyl)-7-(2-fluorophenyl)-2-oxo-pyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoyl-piperazin-2-yl]acetonitrile
CID 164515233

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 156836333) is 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=Nc1nc(C2=CCCc3cccc(Cl)c32)c(F)cc1/C(=N/CCCC1CCCN1C)N1CCN(C(=O)C(=C)F)C(CC#N)C1.
What is the InChIKey of 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is LAJIJLWEFLXFKL-WORPLNTISA-N. The full InChI is InChI=1S/C34H38ClF2N7O/c1-22(36)34(45)44-19-18-43(21-25(44)14-15-38)33(40-16-6-10-24-11-7-17-42(24)3)27-20-29(37)31(41-32(27)39-2)26-12-4-8-23-9-5-13-28(35)30(23)26/h5,9,12-13,20,24-25H,1-2,4,6-8,10-11,14,16-19,21H2,3H3/b40-33-.
What are the key properties of 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 634.18 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-[6-(8-chloro-3,4-dihydronaphthalen-1-yl)-5-fluoro-2-(methylideneamino)-3-pyridinyl]-N-[3-(1-methylpyrrolidin-2-yl)propyl]carbonimidoyl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156836333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).