ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C26H27FN8O3 — CID 58733255

IUPACethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N1CC2CCN(c3cc(Nc4ccc(Oc5ccnc6[nH]ccc56)c(F)c4)nc(N)n3)C2C1
InChIInChI=1S/C26H27FN8O3/c1-2-37-26(36)34-13-15-7-10-35(19(15)14-34)23-12-22(32-25(28)33-23)31-16-3-4-21(18(27)11-16)38-20-6-9-30-24-17(20)5-8-29-24/h3-6,8-9,11-12,15,19H,2,7,10,13-14H2,1H3,(H,29,30)(H3,28,31,32,33)
InChIKeyJZQCTIMXQAMWBC-UHFFFAOYSA-N
MW518.55 g/mol
LogP4.28
Rot. Bonds6

About ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 58733255) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID58733255
Molecular FormulaC26H27FN8O3
Molecular Weight518.55 g/mol
Exact Mass518.22
IUPAC Nameethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N1CC2CCN(c3cc(Nc4ccc(Oc5ccnc6[nH]ccc56)c(F)c4)nc(N)n3)C2C1
InChIInChI=1S/C26H27FN8O3/c1-2-37-26(36)34-13-15-7-10-35(19(15)14-34)23-12-22(32-25(28)33-23)31-16-3-4-21(18(27)11-16)38-20-6-9-30-24-17(20)5-8-29-24/h3-6,8-9,11-12,15,19H,2,7,10,13-14H2,1H3,(H,29,30)(H3,28,31,32,33)
InChIKeyJZQCTIMXQAMWBC-UHFFFAOYSA-N
XLogP4.28
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 58733255) is ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CCOC(=O)N1CC2CCN(c3cc(Nc4ccc(Oc5ccnc6[nH]ccc56)c(F)c4)nc(N)n3)C2C1.
What is the InChIKey of ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is JZQCTIMXQAMWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-2-37-26(36)34-13-15-7-10-35(19(15)14-34)23-12-22(32-25(28)33-23)31-16-3-4-21(18(27)11-16)38-20-6-9-30-24-17(20)5-8-29-24/h3-6,8-9,11-12,15,19H,2,7,10,13-14H2,1H3,(H,29,30)(H3,28,31,32,33).
What are the key properties of ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 518.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 58733255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).