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

C21H21F2N7O — CID 70578118

IUPAC3-fluoro-4-[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)c(F)c1
InChIInChI=1S/C21H21F2N7O/c22-13-10-25-21(26-11-13)29-6-3-15(4-7-29)31-20-16-5-8-30(19(16)27-12-28-20)18-2-1-14(24)9-17(18)23/h1-2,9-12,15H,3-8,24H2
InChIKeyNKBGYWPTWZWDRW-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.87
Rot. Bonds4

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

3-fluoro-4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline (PubChem CID 70578118) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-fluoro-4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline
PubChem CID70578118
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name3-fluoro-4-[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)c(F)c1
InChIInChI=1S/C21H21F2N7O/c22-13-10-25-21(26-11-13)29-6-3-15(4-7-29)31-20-16-5-8-30(19(16)27-12-28-20)18-2-1-14(24)9-17(18)23/h1-2,9-12,15H,3-8,24H2
InChIKeyNKBGYWPTWZWDRW-UHFFFAOYSA-N
XLogP2.87
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-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 3-fluoro-4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline (CID 70578118) is 3-fluoro-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 3-fluoro-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 3-fluoro-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)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline?
The InChIKey is NKBGYWPTWZWDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O/c22-13-10-25-21(26-11-13)29-6-3-15(4-7-29)31-20-16-5-8-30(19(16)27-12-28-20)18-2-1-14(24)9-17(18)23/h1-2,9-12,15H,3-8,24H2.
What are the key properties of 3-fluoro-4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]aniline?
3-fluoro-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 425.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-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 70578118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).