N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide

C29H33N6O6+ — CID 153343427

IUPACN-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)[nH+]cc2N2CCOCC2)c1
InChIInChI=1S/C29H32N6O6/c1-3-26(36)31-21-5-4-6-22(18-21)41-27-24(34-9-13-39-14-10-34)19-30-29(33-27)32-23-8-7-20(17-25(23)38-2)28(37)35-11-15-40-16-12-35/h3-8,17-19H,1,9-16H2,2H3,(H,31,36)(H,30,32,33)/p+1
InChIKeyOAWZYYIMCVJMJH-UHFFFAOYSA-O
MW561.62 g/mol
LogP2.87
Rot. Bonds9

About N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 153343427) has the molecular formula C29H33N6O6+ and a molecular weight of 561.62 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide
PubChem CID153343427
Molecular FormulaC29H33N6O6+
Molecular Weight561.62 g/mol
Exact Mass561.25
IUPAC NameN-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)[nH+]cc2N2CCOCC2)c1
InChIInChI=1S/C29H32N6O6/c1-3-26(36)31-21-5-4-6-22(18-21)41-27-24(34-9-13-39-14-10-34)19-30-29(33-27)32-23-8-7-20(17-25(23)38-2)28(37)35-11-15-40-16-12-35/h3-8,17-19H,1,9-16H2,2H3,(H,31,36)(H,30,32,33)/p+1
InChIKeyOAWZYYIMCVJMJH-UHFFFAOYSA-O
XLogP2.87
TPSA128.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 52.87
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

1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide
CID 153343423
N-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352096
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153406318
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153406330
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]prop-2-enamide
CID 88911926

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide (CID 153343427) is N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)[nH+]cc2N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is OAWZYYIMCVJMJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N6O6/c1-3-26(36)31-21-5-4-6-22(18-21)41-27-24(34-9-13-39-14-10-34)19-30-29(33-27)32-23-8-7-20(17-25(23)38-2)28(37)35-11-15-40-16-12-35/h3-8,17-19H,1,9-16H2,2H3,(H,31,36)(H,30,32,33)/p+1.
What are the key properties of N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 561.62 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 153343427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).