N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

C36H45N8O4+ — CID 153343455

IUPACN-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(N3CC[OH+]CC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C36H44N8O4/c1-4-34(45)38-28-21-29(33(46-3)22-31(28)43-11-9-25(10-12-43)42-13-17-47-18-14-42)39-36-37-23-32(44-15-19-48-20-16-44)35(40-36)27-24-41(2)30-8-6-5-7-26(27)30/h4-8,21-25H,1,9-20H2,2-3H3,(H,38,45)(H,37,39,40)/p+1
InChIKeyMEQMVFQDFNSADQ-UHFFFAOYSA-O
MW653.81 g/mol
LogP4.16
Rot. Bonds9

About N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 153343455) has the molecular formula C36H45N8O4+ and a molecular weight of 653.81 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
PubChem CID153343455
Molecular FormulaC36H45N8O4+
Molecular Weight653.81 g/mol
Exact Mass653.36
IUPAC NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(N3CC[OH+]CC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C36H44N8O4/c1-4-34(45)38-28-21-29(33(46-3)22-31(28)43-11-9-25(10-12-43)42-13-17-47-18-14-42)39-36-37-23-32(44-15-19-48-20-16-44)35(40-36)27-24-41(2)30-8-6-5-7-26(27)30/h4-8,21-25H,1,9-20H2,2-3H3,(H,38,45)(H,37,39,40)/p+1
InChIKeyMEQMVFQDFNSADQ-UHFFFAOYSA-O
XLogP4.16
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.81
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide
CID 167434893
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate
CID 168741185
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane
CID 175360802
N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 135369197
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene
CID 145022864
[3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid
CID 138648279
(E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide
CID 171103737
N-[5-[[4-(1-cyclopropylindol-3-yl)-5-dimethylphosphorylpyrimidin-2-yl]amino]-4-methoxy-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]prop-2-enamide
CID 167008371
N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155324183

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 153343455) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(N3CC[OH+]CC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is MEQMVFQDFNSADQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H44N8O4/c1-4-34(45)38-28-21-29(33(46-3)22-31(28)43-11-9-25(10-12-43)42-13-17-47-18-14-42)39-36-37-23-32(44-15-19-48-20-16-44)35(40-36)27-24-41(2)30-8-6-5-7-26(27)30/h4-8,21-25H,1,9-20H2,2-3H3,(H,38,45)(H,37,39,40)/p+1.
What are the key properties of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 653.81 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 153343455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).