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

C31H35F2N7O2 — CID 170282455

IUPACN-[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
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3c(N)cccc3F)nc2N(C=O)c2c(C)ccnc2C(C)C)C(C)C1
InChIInChI=1S/C31H35F2N7O2/c1-7-25(42)38-13-14-39(20(5)16-38)30(35-6)21-15-23(33)28(26-22(32)9-8-10-24(26)34)37-31(21)40(17-41)29-19(4)11-12-36-27(29)18(2)3/h7-12,15,17-18,20H,1,13-14,16,34H2,2-6H3/b35-30-
InChIKeyJHTSEABYLALSAH-GXVXDJONSA-N
MW575.66 g/mol
LogP4.83
Rot. Bonds7

About 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

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 (PubChem CID 170282455) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170282455
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC NameN-[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
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3c(N)cccc3F)nc2N(C=O)c2c(C)ccnc2C(C)C)C(C)C1
InChIInChI=1S/C31H35F2N7O2/c1-7-25(42)38-13-14-39(20(5)16-38)30(35-6)21-15-23(33)28(26-22(32)9-8-10-24(26)34)37-31(21)40(17-41)29-19(4)11-12-36-27(29)18(2)3/h7-12,15,17-18,20H,1,13-14,16,34H2,2-6H3/b35-30-
InChIKeyJHTSEABYLALSAH-GXVXDJONSA-N
XLogP4.83
TPSA108.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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
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
N-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170280490
N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-N-[2-propan-2-yl-4-(trifluoromethyl)-3-pyridinyl]formamide
CID 170281406
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
N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide
CID 170283399
N-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(4-methylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170286957
N-[5-chloro-6-(3-fluoro-4-pyridinyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide
CID 170282104
N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
CID 170281993
7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146699927
1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea
CID 166057722
7-(2-amino-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one
CID 164811418

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3c(N)cccc3F)nc2N(C=O)c2c(C)ccnc2C(C)C)C(C)C1.
What is the InChIKey of 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?
The InChIKey is JHTSEABYLALSAH-GXVXDJONSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-7-25(42)38-13-14-39(20(5)16-38)30(35-6)21-15-23(33)28(26-22(32)9-8-10-24(26)34)37-31(21)40(17-41)29-19(4)11-12-36-27(29)18(2)3/h7-12,15,17-18,20H,1,13-14,16,34H2,2-6H3/b35-30-.
What are the key properties of 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?
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 has a molecular weight of 575.66 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170282455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).