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

C26H27ClN6O4 — CID 57335535

IUPACN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C26H27ClN6O4/c1-4-24(35)29-18-6-5-7-20(14-18)37-25-21(27)16-28-26(31-25)30-22-9-8-19(15-23(22)36-3)33-12-10-32(11-13-33)17(2)34/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyXDXTWQGIOKCMIE-UHFFFAOYSA-N
MW522.99 g/mol
LogP4.47
Rot. Bonds8

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

N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57335535) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID57335535
Molecular FormulaC26H27ClN6O4
Molecular Weight522.99 g/mol
Exact Mass522.18
IUPAC NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C26H27ClN6O4/c1-4-24(35)29-18-6-5-7-20(14-18)37-25-21(27)16-28-26(31-25)30-22-9-8-19(15-23(22)36-3)33-12-10-32(11-13-33)17(2)34/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyXDXTWQGIOKCMIE-UHFFFAOYSA-N
XLogP4.47
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.47
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]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57335535) is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=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]prop-2-enamide?
The InChIKey is XDXTWQGIOKCMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-4-24(35)29-18-6-5-7-20(14-18)37-25-21(27)16-28-26(31-25)30-22-9-8-19(15-23(22)36-3)33-12-10-32(11-13-33)17(2)34/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 522.99 g/mol, XLogP of 4.47, 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]prop-2-enamide is sourced from PubChem (CID 57335535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).