4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid

C21H20FN5O3S — CID 123295043

IUPAC4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3nccs3)cc2F)CC1
InChIInChI=1S/C21H20FN5O3S/c22-16-11-13(20-23-6-10-31-20)1-2-17(16)27-9-5-15-18(27)24-12-25-19(15)30-14-3-7-26(8-4-14)21(28)29/h1-2,6,10-12,14H,3-5,7-9H2,(H,28,29)
InChIKeyQHAYRVSLDPXXLV-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.95
Rot. Bonds4

About 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid

4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid (PubChem CID 123295043) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid
PubChem CID123295043
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3nccs3)cc2F)CC1
InChIInChI=1S/C21H20FN5O3S/c22-16-11-13(20-23-6-10-31-20)1-2-17(16)27-9-5-15-18(27)24-12-25-19(15)30-14-3-7-26(8-4-14)21(28)29/h1-2,6,10-12,14H,3-5,7-9H2,(H,28,29)
InChIKeyQHAYRVSLDPXXLV-UHFFFAOYSA-N
XLogP3.95
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Propan-2-yl 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58016984
Propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017038
4-[[4-(7-Benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70685259
4-[[4-[7-[(2-Fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70685264
4-[[4-[7-[(2,6-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70687418
4-[[4-[7-[(2,3-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70695782
4-[[4-[(7-benzyl-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]methyl]-1,3-thiazole
CID 70683181
4-[[4-[7-[(3-Fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70687415
Propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 71459321
2-[[4-(7-Benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70681067
4-[[4-[7-[(4-Fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70687416
Propan-2-yl 4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58016998

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid (CID 123295043) is 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3nccs3)cc2F)CC1.
What is the InChIKey of 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid?
The InChIKey is QHAYRVSLDPXXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c22-16-11-13(20-23-6-10-31-20)1-2-17(16)27-9-5-15-18(27)24-12-25-19(15)30-14-3-7-26(8-4-14)21(28)29/h1-2,6,10-12,14H,3-5,7-9H2,(H,28,29).
What are the key properties of 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid?
4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 123295043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).