(2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate

C28H36N6O5 — CID 118484077

IUPAC(2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(/C=C/C(=O)OCC(=O)N4CCOCC4)ccc3OC)c12
InChIInChI=1S/C28H36N6O5/c1-3-4-5-11-30-27-26-22(31-28(29)32-27)10-12-34(26)18-21-17-20(6-8-23(21)37-2)7-9-25(36)39-19-24(35)33-13-15-38-16-14-33/h6-10,12,17H,3-5,11,13-16,18-19H2,1-2H3,(H3,29,30,31,32)/b9-7+
InChIKeyQVOMNIZXHGDOSF-VQHVLOKHSA-N
MW536.63 g/mol
LogP3.09
Rot. Bonds12

About (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate

(2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate (PubChem CID 118484077) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate
PubChem CID118484077
Molecular FormulaC28H36N6O5
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(/C=C/C(=O)OCC(=O)N4CCOCC4)ccc3OC)c12
InChIInChI=1S/C28H36N6O5/c1-3-4-5-11-30-27-26-22(31-28(29)32-27)10-12-34(26)18-21-17-20(6-8-23(21)37-2)7-9-25(36)39-19-24(35)33-13-15-38-16-14-33/h6-10,12,17H,3-5,11,13-16,18-19H2,1-2H3,(H3,29,30,31,32)/b9-7+
InChIKeyQVOMNIZXHGDOSF-VQHVLOKHSA-N
XLogP3.09
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
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3-(3H-Imidazo[4,5-c]pyridin-2-yl)-6-methyl-2H-chromen-2-one
CID 22424483
N-(2,6-dimethylphenyl)-5-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 44422570
3-[(2-Methoxyphenyl)methyl]-2-methyl-7-piperazin-1-ylimidazo[4,5-b]pyridine
CID 126720389
2-(3-methylphenoxy)-N-(1-methyl-2-{2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)acetamide
CID 4901695
1-methyl-6-(4-(2-(3-oxopiperazin-1-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862185
2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(2-pyridin-2-ylethyl)acetamide
CID 145980225
2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(2-pyridin-2-ylethyl)acetamide
CID 145987987
2-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168272152
1-(8-(2-methoxybenzylamino)-2,3-dimethylimidazo[1,2-a]pyridin-6-yl)pyridin-2(1H)-one
CID 44583633
6-[4-[2-(4-Ethylpiperazin-1-yl)-2-oxoethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile
CID 117914113

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate (CID 118484077) is (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate is CCCCCNc1nc(N)nc2ccn(Cc3cc(/C=C/C(=O)OCC(=O)N4CCOCC4)ccc3OC)c12.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate?
The InChIKey is QVOMNIZXHGDOSF-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-3-4-5-11-30-27-26-22(31-28(29)32-27)10-12-34(26)18-21-17-20(6-8-23(21)37-2)7-9-25(36)39-19-24(35)33-13-15-38-16-14-33/h6-10,12,17H,3-5,11,13-16,18-19H2,1-2H3,(H3,29,30,31,32)/b9-7+.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate?
(2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate has a molecular weight of 536.63 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) (E)-3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 118484077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).