1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide

C30H36N7O4+ — CID 153343423

IUPAC1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC(=O)C4CC[NH+](C)CC4)cc3)ncc2N2CCOCC2)c1
InChIInChI=1S/C30H35N7O4/c1-3-27(38)32-24-5-4-6-25(19-24)41-29-26(37-15-17-40-18-16-37)20-31-30(35-29)34-23-9-7-22(8-10-23)33-28(39)21-11-13-36(2)14-12-21/h3-10,19-21H,1,11-18H2,2H3,(H,32,38)(H,33,39)(H,31,34,35)/p+1
InChIKeyKFPMOFLHQKHTFZ-UHFFFAOYSA-O
MW558.66 g/mol
LogP2.84
Rot. Bonds9

About 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide

1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide (PubChem CID 153343423) has the molecular formula C30H36N7O4+ and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide
PubChem CID153343423
Molecular FormulaC30H36N7O4+
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC Name1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC(=O)C4CC[NH+](C)CC4)cc3)ncc2N2CCOCC2)c1
InChIInChI=1S/C30H35N7O4/c1-3-27(38)32-24-5-4-6-25(19-24)41-29-26(37-15-17-40-18-16-37)20-31-30(35-29)34-23-9-7-22(8-10-23)33-28(39)21-11-13-36(2)14-12-21/h3-10,19-21H,1,11-18H2,2H3,(H,32,38)(H,33,39)(H,31,34,35)/p+1
InChIKeyKFPMOFLHQKHTFZ-UHFFFAOYSA-O
XLogP2.84
TPSA122.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide
CID 153343427
N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155530459
[3-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxyanilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
CID 155757287
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 139462728
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide
CID 86292116
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 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) is 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC(=O)C4CC[NH+](C)CC4)cc3)ncc2N2CCOCC2)c1.
What is the InChIKey of 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide?
The InChIKey is KFPMOFLHQKHTFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35N7O4/c1-3-27(38)32-24-5-4-6-25(19-24)41-29-26(37-15-17-40-18-16-37)20-31-30(35-29)34-23-9-7-22(8-10-23)33-28(39)21-11-13-36(2)14-12-21/h3-10,19-21H,1,11-18H2,2H3,(H,32,38)(H,33,39)(H,31,34,35)/p+1.
What are the key properties of 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide?
1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 153343423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).