N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide

C26H27ClFN5O — CID 155432423

IUPACN-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(F)cccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2)ccc1Cl
InChIInChI=1S/C26H27ClFN5O/c1-3-25(34)31-26-22(28)5-4-6-23(26)30-24-17-19(9-12-21(24)27)29-18-7-10-20(11-8-18)33-15-13-32(2)14-16-33/h3-12,17,29-30H,1,13-16H2,2H3,(H,31,34)
InChIKeyNMEOIJLQWCDLPH-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.84
Rot. Bonds7

About N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide

N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide (PubChem CID 155432423) has the molecular formula C26H27ClFN5O and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide
PubChem CID155432423
Molecular FormulaC26H27ClFN5O
Molecular Weight479.99 g/mol
Exact Mass479.19
IUPAC NameN-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(F)cccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2)ccc1Cl
InChIInChI=1S/C26H27ClFN5O/c1-3-25(34)31-26-22(28)5-4-6-23(26)30-24-17-19(9-12-21(24)27)29-18-7-10-20(11-8-18)33-15-13-32(2)14-16-33/h3-12,17,29-30H,1,13-16H2,2H3,(H,31,34)
InChIKeyNMEOIJLQWCDLPH-UHFFFAOYSA-N
XLogP5.84
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide (CID 155432423) is N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1c(F)cccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2)ccc1Cl.
What is the InChIKey of N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide?
The InChIKey is NMEOIJLQWCDLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O/c1-3-25(34)31-26-22(28)5-4-6-23(26)30-24-17-19(9-12-21(24)27)29-18-7-10-20(11-8-18)33-15-13-32(2)14-16-33/h3-12,17,29-30H,1,13-16H2,2H3,(H,31,34).
What are the key properties of N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide?
N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide has a molecular weight of 479.99 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 155432423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).