[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone

C27H28FN7O — CID 139391247

IUPAC[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCN(c2cccc(Nc3ncc(F)c(-n4ccc5ccccc54)n3)c2)CC1
InChIInChI=1S/C27H28FN7O/c28-22-18-30-27(32-25(22)35-12-10-19-5-1-2-9-24(19)35)31-20-6-3-7-21(17-20)33-13-15-34(16-14-33)26(36)23-8-4-11-29-23/h1-3,5-7,9-10,12,17-18,23,29H,4,8,11,13-16H2,(H,30,31,32)
InChIKeyAYFMGACOTUKNSF-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.70
Rot. Bonds5

About [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone

[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 139391247) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID139391247
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCN(c2cccc(Nc3ncc(F)c(-n4ccc5ccccc54)n3)c2)CC1
InChIInChI=1S/C27H28FN7O/c28-22-18-30-27(32-25(22)35-12-10-19-5-1-2-9-24(19)35)31-20-6-3-7-21(17-20)33-13-15-34(16-14-33)26(36)23-8-4-11-29-23/h1-3,5-7,9-10,12,17-18,23,29H,4,8,11,13-16H2,(H,30,31,32)
InChIKeyAYFMGACOTUKNSF-UHFFFAOYSA-N
XLogP3.70
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 139391247) is [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is O=C(C1CCCN1)N1CCN(c2cccc(Nc3ncc(F)c(-n4ccc5ccccc54)n3)c2)CC1.
What is the InChIKey of [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is AYFMGACOTUKNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c28-22-18-30-27(32-25(22)35-12-10-19-5-1-2-9-24(19)35)31-20-6-3-7-21(17-20)33-13-15-34(16-14-33)26(36)23-8-4-11-29-23/h1-3,5-7,9-10,12,17-18,23,29H,4,8,11,13-16H2,(H,30,31,32).
What are the key properties of [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 485.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 139391247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).