4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline

C21H22FN7O — CID 70576379

IUPAC4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline
SMILESNc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1
InChIInChI=1S/C21H22FN7O/c22-14-11-24-21(25-12-14)28-8-5-17(6-9-28)30-20-18-7-10-29(19(18)26-13-27-20)16-3-1-15(23)2-4-16/h1-4,11-13,17H,5-10,23H2
InChIKeyAWQYPQBJFDLNPQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.73
Rot. Bonds4

About 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline

4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline (PubChem CID 70576379) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline.

Molecular Properties

Compound Name4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline
PubChem CID70576379
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline
SMILESNc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1
InChIInChI=1S/C21H22FN7O/c22-14-11-24-21(25-12-14)28-8-5-17(6-9-28)30-20-18-7-10-29(19(18)26-13-27-20)16-3-1-15(23)2-4-16/h1-4,11-13,17H,5-10,23H2
InChIKeyAWQYPQBJFDLNPQ-UHFFFAOYSA-N
XLogP2.73
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline?
The IUPAC name of 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline (CID 70576379) is 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline.
What is the SMILES notation for 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline?
The canonical SMILES for 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline is Nc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline?
The InChIKey is AWQYPQBJFDLNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c22-14-11-24-21(25-12-14)28-8-5-17(6-9-28)30-20-18-7-10-29(19(18)26-13-27-20)16-3-1-15(23)2-4-16/h1-4,11-13,17H,5-10,23H2.
What are the key properties of 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline?
4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline has a molecular weight of 407.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline is sourced from PubChem (CID 70576379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).