[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone

C23H22FN7O2 — CID 58733395

IUPAC[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C(=O)N2CCCCC2)n1
InChIInChI=1S/C23H22FN7O2/c24-16-12-14(4-5-19(16)33-18-7-9-27-21-15(18)6-8-26-21)28-20-13-17(29-23(25)30-20)22(32)31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11H2,(H,26,27)(H3,25,28,29,30)
InChIKeyKUAZLLYFRKRACL-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.24
Rot. Bonds5

About [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone

[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 58733395) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID58733395
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C(=O)N2CCCCC2)n1
InChIInChI=1S/C23H22FN7O2/c24-16-12-14(4-5-19(16)33-18-7-9-27-21-15(18)6-8-26-21)28-20-13-17(29-23(25)30-20)22(32)31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11H2,(H,26,27)(H3,25,28,29,30)
InChIKeyKUAZLLYFRKRACL-UHFFFAOYSA-N
XLogP4.24
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone (CID 58733395) is [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone is Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C(=O)N2CCCCC2)n1.
What is the InChIKey of [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is KUAZLLYFRKRACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c24-16-12-14(4-5-19(16)33-18-7-9-27-21-15(18)6-8-26-21)28-20-13-17(29-23(25)30-20)22(32)31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11H2,(H,26,27)(H3,25,28,29,30).
What are the key properties of [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 447.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58733395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).