N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide

C30H36ClFN6O2 — CID 143194811

IUPACN-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(/C(=N/C)Nc2ccc(F)c(Cl)c2)c(N=C)cc1C#CC(C)(C)N1CCN(CCOC)CC1
InChIInChI=1S/C30H36ClFN6O2/c1-7-28(39)36-26-20-23(29(34-5)35-22-8-9-25(32)24(31)19-22)27(33-4)18-21(26)10-11-30(2,3)38-14-12-37(13-15-38)16-17-40-6/h7-9,18-20H,1,4,12-17H2,2-3,5-6H3,(H,34,35)(H,36,39)
InChIKeyUYGDAXXBTRDNSL-UHFFFAOYSA-N
MW567.11 g/mol
LogP4.82
Rot. Bonds9

About N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide

N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide (PubChem CID 143194811) has the molecular formula C30H36ClFN6O2 and a molecular weight of 567.11 g/mol. Its IUPAC name is N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide
PubChem CID143194811
Molecular FormulaC30H36ClFN6O2
Molecular Weight567.11 g/mol
Exact Mass566.26
IUPAC NameN-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(/C(=N/C)Nc2ccc(F)c(Cl)c2)c(N=C)cc1C#CC(C)(C)N1CCN(CCOC)CC1
InChIInChI=1S/C30H36ClFN6O2/c1-7-28(39)36-26-20-23(29(34-5)35-22-8-9-25(32)24(31)19-22)27(33-4)18-21(26)10-11-30(2,3)38-14-12-37(13-15-38)16-17-40-6/h7-9,18-20H,1,4,12-17H2,2-3,5-6H3,(H,34,35)(H,36,39)
InChIKeyUYGDAXXBTRDNSL-UHFFFAOYSA-N
XLogP4.82
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.82
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(isocyanomethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998137
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998197
N-[4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)quinazolin-6-yl]prop-2-enamide
CID 58998004
N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide
CID 89321097
N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412408
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3260050
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
CID 71158359
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987294
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273

Frequently Asked Questions

What is the IUPAC name of N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide (CID 143194811) is N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(/C(=N/C)Nc2ccc(F)c(Cl)c2)c(N=C)cc1C#CC(C)(C)N1CCN(CCOC)CC1.
What is the InChIKey of N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide?
The InChIKey is UYGDAXXBTRDNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN6O2/c1-7-28(39)36-26-20-23(29(34-5)35-22-8-9-25(32)24(31)19-22)27(33-4)18-21(26)10-11-30(2,3)38-14-12-37(13-15-38)16-17-40-6/h7-9,18-20H,1,4,12-17H2,2-3,5-6H3,(H,34,35)(H,36,39).
What are the key properties of N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide?
N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide has a molecular weight of 567.11 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide is sourced from PubChem (CID 143194811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).