N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide

C26H29N5O3 — CID 151821865

IUPACN-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cccc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIInChI=1S/C26H29N5O3/c1-4-25(32)27-19-7-5-8-21(17-19)34-26-10-6-9-24(29-26)28-22-12-11-20(18-23(22)33-3)31-15-13-30(2)14-16-31/h4-12,17-18H,1,13-16H2,2-3H3,(H,27,32)(H,28,29)
InChIKeySCUMUQJWOMCQLE-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.50
Rot. Bonds8

About N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 151821865) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
PubChem CID151821865
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cccc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIInChI=1S/C26H29N5O3/c1-4-25(32)27-19-7-5-8-21(17-19)34-26-10-6-9-24(29-26)28-22-12-11-20(18-23(22)33-3)31-15-13-30(2)14-16-31/h4-12,17-18H,1,13-16H2,2-3H3,(H,27,32)(H,28,29)
InChIKeySCUMUQJWOMCQLE-UHFFFAOYSA-N
XLogP4.50
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.50
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-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide (CID 151821865) is N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cccc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is SCUMUQJWOMCQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-4-25(32)27-19-7-5-8-21(17-19)34-26-10-6-9-24(29-26)28-22-12-11-20(18-23(22)33-3)31-15-13-30(2)14-16-31/h4-12,17-18H,1,13-16H2,2-3H3,(H,27,32)(H,28,29).
What are the key properties of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?
N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 459.55 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 151821865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).