N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide

C31H38N6O4 — CID 149491764

IUPACN-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCOCC2)ccc1C
InChIInChI=1S/C31H38N6O4/c1-5-30(38)33-26-21-24(8-6-22(26)2)41-31-27(37-16-18-40-19-17-37)10-11-29(34-31)32-25-9-7-23(20-28(25)39-4)36-14-12-35(3)13-15-36/h5-11,20-21H,1,12-19H2,2-4H3,(H,32,34)(H,33,38)
InChIKeyZFFQUKVWTLUZRB-UHFFFAOYSA-N
MW558.68 g/mol
LogP4.65
Rot. Bonds9

About N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide

N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (PubChem CID 149491764) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
PubChem CID149491764
Molecular FormulaC31H38N6O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC NameN-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCOCC2)ccc1C
InChIInChI=1S/C31H38N6O4/c1-5-30(38)33-26-21-24(8-6-22(26)2)41-31-27(37-16-18-40-19-17-37)10-11-29(34-31)32-25-9-7-23(20-28(25)39-4)36-14-12-35(3)13-15-36/h5-11,20-21H,1,12-19H2,2-4H3,(H,32,34)(H,33,38)
InChIKeyZFFQUKVWTLUZRB-UHFFFAOYSA-N
XLogP4.65
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (CID 149491764) is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCOCC2)ccc1C.
What is the InChIKey of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The InChIKey is ZFFQUKVWTLUZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-5-30(38)33-26-21-24(8-6-22(26)2)41-31-27(37-16-18-40-19-17-37)10-11-29(34-31)32-25-9-7-23(20-28(25)39-4)36-14-12-35(3)13-15-36/h5-11,20-21H,1,12-19H2,2-4H3,(H,32,34)(H,33,38).
What are the key properties of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide has a molecular weight of 558.68 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-morpholin-4-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 149491764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).