(6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid

C24H27N3O5 — CID 68504007

IUPAC(6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
SMILESCCNC(=O)C=Cc1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12
InChIInChI=1S/C24H27N3O5/c1-3-25-19(28)14-13-18-21-23(31-16(2)9-7-8-12-20(29)30)26-15-27-24(21)32-22(18)17-10-5-4-6-11-17/h4-6,10-11,13-16H,3,7-9,12H2,1-2H3,(H,25,28)(H,29,30)/t16-/m1/s1
InChIKeyJPRJGANADBEZGS-MRXNPFEDSA-N
MW437.50 g/mol
LogP4.45
Rot. Bonds11

About (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid

(6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (PubChem CID 68504007) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.

Molecular Properties

Compound Name(6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
PubChem CID68504007
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
SMILESCCNC(=O)C=Cc1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12
InChIInChI=1S/C24H27N3O5/c1-3-25-19(28)14-13-18-21-23(31-16(2)9-7-8-12-20(29)30)26-15-27-24(21)32-22(18)17-10-5-4-6-11-17/h4-6,10-11,13-16H,3,7-9,12H2,1-2H3,(H,25,28)(H,29,30)/t16-/m1/s1
InChIKeyJPRJGANADBEZGS-MRXNPFEDSA-N
XLogP4.45
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 68504013
(6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 59544065
tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate
CID 59544057
(6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid
CID 87349866
(6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 67307252
tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 25124064
sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 69076861
(6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 58016806
4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid
CID 25096159
tert-butyl (6R)-6-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 58016900
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
CID 58016772

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The IUPAC name of (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (CID 68504007) is (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.
What is the SMILES notation for (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The canonical SMILES for (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is CCNC(=O)C=Cc1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12.
What is the InChIKey of (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The InChIKey is JPRJGANADBEZGS-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-3-25-19(28)14-13-18-21-23(31-16(2)9-7-8-12-20(29)30)26-15-27-24(21)32-22(18)17-10-5-4-6-11-17/h4-6,10-11,13-16H,3,7-9,12H2,1-2H3,(H,25,28)(H,29,30)/t16-/m1/s1.
What are the key properties of (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
(6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid has a molecular weight of 437.50 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is sourced from PubChem (CID 68504007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).