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

C27H31FN8O2 — CID 25218602

IUPAC4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCCCN1CCN(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIInChI=1S/C27H31FN8O2/c1-3-10-35-11-13-36(14-12-35)18-5-7-21(23(16-18)38-2)32-27-33-25-20(8-9-30-25)26(34-27)31-22-15-17(28)4-6-19(22)24(29)37/h4-9,15-16H,3,10-14H2,1-2H3,(H2,29,37)(H3,30,31,32,33,34)
InChIKeyWDQRIUWJCINPFK-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.22
Rot. Bonds9

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

4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218602) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID25218602
Molecular FormulaC27H31FN8O2
Molecular Weight518.60 g/mol
Exact Mass518.26
IUPAC Name4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCCCN1CCN(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIInChI=1S/C27H31FN8O2/c1-3-10-35-11-13-36(14-12-35)18-5-7-21(23(16-18)38-2)32-27-33-25-20(8-9-30-25)26(34-27)31-22-15-17(28)4-6-19(22)24(29)37/h4-9,15-16H,3,10-14H2,1-2H3,(H2,29,37)(H3,30,31,32,33,34)
InChIKeyWDQRIUWJCINPFK-UHFFFAOYSA-N
XLogP4.22
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218602) is 4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-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-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is CCCN1CCN(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-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is WDQRIUWJCINPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-3-10-35-11-13-36(14-12-35)18-5-7-21(23(16-18)38-2)32-27-33-25-20(8-9-30-25)26(34-27)31-22-15-17(28)4-6-19(22)24(29)37/h4-9,15-16H,3,10-14H2,1-2H3,(H2,29,37)(H3,30,31,32,33,34).
What are the key properties of 4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 518.60 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).