4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid

C27H29N3O5 — CID 25096159

IUPAC4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)CN(C)CCCC(=O)O)c23)cc1
InChIInChI=1S/C27H29N3O5/c1-18(16-30(2)15-7-10-22(31)32)34-26-24-23(19-11-13-21(33-3)14-12-19)25(20-8-5-4-6-9-20)35-27(24)29-17-28-26/h4-6,8-9,11-14,17-18H,7,10,15-16H2,1-3H3,(H,31,32)
InChIKeySWCVOSSLJYMWIM-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.13
Rot. Bonds11

About 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid

4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid (PubChem CID 25096159) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid
PubChem CID25096159
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)CN(C)CCCC(=O)O)c23)cc1
InChIInChI=1S/C27H29N3O5/c1-18(16-30(2)15-7-10-22(31)32)34-26-24-23(19-11-13-21(33-3)14-12-19)25(20-8-5-4-6-9-20)35-27(24)29-17-28-26/h4-6,8-9,11-14,17-18H,7,10,15-16H2,1-3H3,(H,31,32)
InChIKeySWCVOSSLJYMWIM-UHFFFAOYSA-N
XLogP5.13
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid with MolForge

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Related Compounds

6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 69076861
4-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypentan-2-ol
CID 58016930
(6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 58016806
2-[4-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxybutan-2-yloxy]acetic acid
CID 69078820
3-hydroxypropanoic acid;5-(4-methoxyphenyl)-6-phenyl-4-propoxyfuro[2,3-d]pyrimidine
CID 143503801
3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine
CID 143503809
(6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid
CID 87349866
3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile
CID 140544972
2-[(1R,3S)-3-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
CID 58280263
(6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 67307252
5-(4-methoxyphenyl)-6-phenyl-4-(2H-tetrazol-5-ylmethoxy)furo[2,3-d]pyrimidine
CID 58016963

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid (CID 25096159) is 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)CN(C)CCCC(=O)O)c23)cc1.
What is the InChIKey of 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid?
The InChIKey is SWCVOSSLJYMWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18(16-30(2)15-7-10-22(31)32)34-26-24-23(19-11-13-21(33-3)14-12-19)25(20-8-5-4-6-9-20)35-27(24)29-17-28-26/h4-6,8-9,11-14,17-18H,7,10,15-16H2,1-3H3,(H,31,32).
What are the key properties of 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid?
4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid has a molecular weight of 475.55 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid is sourced from PubChem (CID 25096159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).