N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C26H29ClN6O2 — CID 53324590

IUPACN-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C26H29ClN6O2/c1-3-24(34)29-21-5-4-6-22(17-21)35-25-23(27)18-28-26(31-25)30-20-9-7-19(8-10-20)11-12-33-15-13-32(2)14-16-33/h3-10,17-18H,1,11-16H2,2H3,(H,29,34)(H,28,30,31)
InChIKeyFXIZPLLEWPMMAD-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.58
Rot. Bonds9

About N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 53324590) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID53324590
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC NameN-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C26H29ClN6O2/c1-3-24(34)29-21-5-4-6-22(17-21)35-25-23(27)18-28-26(31-25)30-20-9-7-19(8-10-20)11-12-33-15-13-32(2)14-16-33/h3-10,17-18H,1,11-16H2,2H3,(H,29,34)(H,28,30,31)
InChIKeyFXIZPLLEWPMMAD-UHFFFAOYSA-N
XLogP4.58
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 53324590) is N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is FXIZPLLEWPMMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-3-24(34)29-21-5-4-6-22(17-21)35-25-23(27)18-28-26(31-25)30-20-9-7-19(8-10-20)11-12-33-15-13-32(2)14-16-33/h3-10,17-18H,1,11-16H2,2H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 493.01 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 53324590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).