N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide

C26H26Cl2N6O4 — CID 162662899

IUPACN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C26H26Cl2N6O4/c1-16(27)24(36)30-18-5-4-6-20(13-18)38-25-21(28)15-29-26(32-25)31-22-8-7-19(14-23(22)37-3)34-11-9-33(10-12-34)17(2)35/h4-8,13-15H,1,9-12H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyFLBWFCYJRHRSJE-UHFFFAOYSA-N
MW557.44 g/mol
LogP5.03
Rot. Bonds8

About N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide

N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide (PubChem CID 162662899) has the molecular formula C26H26Cl2N6O4 and a molecular weight of 557.44 g/mol. Its IUPAC name is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide
PubChem CID162662899
Molecular FormulaC26H26Cl2N6O4
Molecular Weight557.44 g/mol
Exact Mass556.14
IUPAC NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C26H26Cl2N6O4/c1-16(27)24(36)30-18-5-4-6-20(13-18)38-25-21(28)15-29-26(32-25)31-22-8-7-19(14-23(22)37-3)34-11-9-33(10-12-34)17(2)35/h4-8,13-15H,1,9-12H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyFLBWFCYJRHRSJE-UHFFFAOYSA-N
XLogP5.03
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide (CID 162662899) is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide is C=C(Cl)C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2Cl)c1.
What is the InChIKey of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide?
The InChIKey is FLBWFCYJRHRSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O4/c1-16(27)24(36)30-18-5-4-6-20(13-18)38-25-21(28)15-29-26(32-25)31-22-8-7-19(14-23(22)37-3)34-11-9-33(10-12-34)17(2)35/h4-8,13-15H,1,9-12H2,2-3H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide?
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide has a molecular weight of 557.44 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide is sourced from PubChem (CID 162662899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).