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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Related Compounds

N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
CID 151971947
7-methoxy-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805874
N-{7-[3-(4-Methyl-piperazin-1-yl)-propoxy]-4-m-tolylamino-quinazolin-6-yl}-acrylamide
CID 10504176
N-[7-(3-Morpholin-4-yl-propoxy)-4-m-tolylamino-quinazolin-6-yl]-acrylamide
CID 10789593
6-[[[(3R,6S)-6-[(1S)-1-amino-2-(7-methoxy-2-oxoquinolin-1-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 44593897
(E)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 76321478
4-(3-Methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
CID 122417740
N-[4-[[7-methoxy-3-(4-methoxyphenyl)quinolin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 141498092
N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
CID 146685679
N-[5-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-ylpyridin-2-yl]oxy-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 147323358
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
CID 148018738
N-[2-methyl-5-[[6-[4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 148412521

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).