4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C28H32FN7O2 — CID 25218601

IUPAC4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIInChI=1S/C28H32FN7O2/c1-3-12-36-13-9-17(10-14-36)18-4-7-22(24(15-18)38-2)33-28-34-26-21(8-11-31-26)27(35-28)32-23-16-19(29)5-6-20(23)25(30)37/h4-8,11,15-17H,3,9-10,12-14H2,1-2H3,(H2,30,37)(H3,31,32,33,34,35)
InChIKeyUKKOZAHWQFYYRW-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.28
Rot. Bonds9

About 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218601) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID25218601
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC Name4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIInChI=1S/C28H32FN7O2/c1-3-12-36-13-9-17(10-14-36)18-4-7-22(24(15-18)38-2)33-28-34-26-21(8-11-31-26)27(35-28)32-23-16-19(29)5-6-20(23)25(30)37/h4-8,11,15-17H,3,9-10,12-14H2,1-2H3,(H2,30,37)(H3,31,32,33,34,35)
InChIKeyUKKOZAHWQFYYRW-UHFFFAOYSA-N
XLogP5.28
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218601) is 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1.
What is the InChIKey of 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is UKKOZAHWQFYYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-3-12-36-13-9-17(10-14-36)18-4-7-22(24(15-18)38-2)33-28-34-26-21(8-11-31-26)27(35-28)32-23-16-19(29)5-6-20(23)25(30)37/h4-8,11,15-17H,3,9-10,12-14H2,1-2H3,(H2,30,37)(H3,31,32,33,34,35).
What are the key properties of 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 517.61 g/mol, XLogP of 5.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).