4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol

C30H33FN8O — CID 67041132

IUPAC4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol
SMILESCC(C)n1cc(-c2cnc3[nH]cc(-c4cc(C5(O)CCN(CCc6ccc(F)cc6)CC5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C30H33FN8O/c1-19(2)39-18-22(16-35-39)21-13-24-25(17-34-28(24)33-15-21)26-14-27(37-29(32)36-26)30(40)8-11-38(12-9-30)10-7-20-3-5-23(31)6-4-20/h3-6,13-19,40H,7-12H2,1-2H3,(H,33,34)(H2,32,36,37)
InChIKeySUBNNNYOMYTPRO-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.71
Rot. Bonds7

About 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol

4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol (PubChem CID 67041132) has the molecular formula C30H33FN8O and a molecular weight of 540.65 g/mol. Its IUPAC name is 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol
PubChem CID67041132
Molecular FormulaC30H33FN8O
Molecular Weight540.65 g/mol
Exact Mass540.28
IUPAC Name4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol
SMILESCC(C)n1cc(-c2cnc3[nH]cc(-c4cc(C5(O)CCN(CCc6ccc(F)cc6)CC5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C30H33FN8O/c1-19(2)39-18-22(16-35-39)21-13-24-25(17-34-28(24)33-15-21)26-14-27(37-29(32)36-26)30(40)8-11-38(12-9-30)10-7-20-3-5-23(31)6-4-20/h3-6,13-19,40H,7-12H2,1-2H3,(H,33,34)(H2,32,36,37)
InChIKeySUBNNNYOMYTPRO-UHFFFAOYSA-N
XLogP4.71
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol?
The IUPAC name of 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol (CID 67041132) is 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol?
The canonical SMILES for 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol is CC(C)n1cc(-c2cnc3[nH]cc(-c4cc(C5(O)CCN(CCc6ccc(F)cc6)CC5)nc(N)n4)c3c2)cn1.
What is the InChIKey of 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol?
The InChIKey is SUBNNNYOMYTPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c1-19(2)39-18-22(16-35-39)21-13-24-25(17-34-28(24)33-15-21)26-14-27(37-29(32)36-26)30(40)8-11-38(12-9-30)10-7-20-3-5-23(31)6-4-20/h3-6,13-19,40H,7-12H2,1-2H3,(H,33,34)(H2,32,36,37).
What are the key properties of 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol?
4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol has a molecular weight of 540.65 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol is sourced from PubChem (CID 67041132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).