[3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate

C34H39F2N5O3S — CID 166662838

IUPAC[3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate
SMILESC=CC(=O)N1CCN(/C(=N\c2c(SC)cccc2C(C)C)c2cc(F)c(-c3c(F)cccc3OC(=O)CC)nc2NC)C(C)C1
InChIInChI=1S/C34H39F2N5O3S/c1-8-28(42)40-16-17-41(21(5)19-40)34(39-31-22(20(3)4)12-10-15-27(31)45-7)23-18-25(36)32(38-33(23)37-6)30-24(35)13-11-14-26(30)44-29(43)9-2/h8,10-15,18,20-21H,1,9,16-17,19H2,2-7H3,(H,37,38)/b39-34-
InChIKeyGOVZDNPRIYFMAU-RSHGFABKSA-N
MW635.78 g/mol
LogP7.03
Rot. Bonds9

About [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate

[3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate (PubChem CID 166662838) has the molecular formula C34H39F2N5O3S and a molecular weight of 635.78 g/mol. Its IUPAC name is [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate
PubChem CID166662838
Molecular FormulaC34H39F2N5O3S
Molecular Weight635.78 g/mol
Exact Mass635.27
IUPAC Name[3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate
SMILESC=CC(=O)N1CCN(/C(=N\c2c(SC)cccc2C(C)C)c2cc(F)c(-c3c(F)cccc3OC(=O)CC)nc2NC)C(C)C1
InChIInChI=1S/C34H39F2N5O3S/c1-8-28(42)40-16-17-41(21(5)19-40)34(39-31-22(20(3)4)12-10-15-27(31)45-7)23-18-25(36)32(38-33(23)37-6)30-24(35)13-11-14-26(30)44-29(43)9-2/h8,10-15,18,20-21H,1,9,16-17,19H2,2-7H3,(H,37,38)/b39-34-
InChIKeyGOVZDNPRIYFMAU-RSHGFABKSA-N
XLogP7.03
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]formamide
CID 167140807
1-[(3S)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methoxy-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 170286143
N-[6-(2-amino-6-fluorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282455
N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide
CID 166891426
16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
CID 164773393
N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282422
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164957527
7-(2-chloro-6-hydroxyphenyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235217
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344947
N-[6-(2,4-difluoro-5-methoxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282409
6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 164811488
7-(2-cyclopropyloxy-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167241784

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate?
The IUPAC name of [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate (CID 166662838) is [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate.
What is the SMILES notation for [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate?
The canonical SMILES for [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate is C=CC(=O)N1CCN(/C(=N\c2c(SC)cccc2C(C)C)c2cc(F)c(-c3c(F)cccc3OC(=O)CC)nc2NC)C(C)C1.
What is the InChIKey of [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate?
The InChIKey is GOVZDNPRIYFMAU-RSHGFABKSA-N. The full InChI is InChI=1S/C34H39F2N5O3S/c1-8-28(42)40-16-17-41(21(5)19-40)34(39-31-22(20(3)4)12-10-15-27(31)45-7)23-18-25(36)32(38-33(23)37-6)30-24(35)13-11-14-26(30)44-29(43)9-2/h8,10-15,18,20-21H,1,9,16-17,19H2,2-7H3,(H,37,38)/b39-34-.
What are the key properties of [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate?
[3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate has a molecular weight of 635.78 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[3-fluoro-6-(methylamino)-5-[C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methylsulfanyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]phenyl] propanoate is sourced from PubChem (CID 166662838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).