2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol

C25H26ClFN6O — CID 137442442

IUPAC2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)c2)CC1
InChIInChI=1S/C25H26ClFN6O/c26-22-15-29-25(31-24(22)21-14-28-23-13-18(27)4-5-20(21)23)30-19-3-1-2-17(12-19)16-33-8-6-32(7-9-33)10-11-34/h1-5,12-15,28,34H,6-11,16H2,(H,29,30,31)
InChIKeyDNFBIDYCBSLYAW-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol

2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol (PubChem CID 137442442) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol
PubChem CID137442442
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC Name2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)c2)CC1
InChIInChI=1S/C25H26ClFN6O/c26-22-15-29-25(31-24(22)21-14-28-23-13-18(27)4-5-20(21)23)30-19-3-1-2-17(12-19)16-33-8-6-32(7-9-33)10-11-34/h1-5,12-15,28,34H,6-11,16H2,(H,29,30,31)
InChIKeyDNFBIDYCBSLYAW-UHFFFAOYSA-N
XLogP4.27
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol (CID 137442442) is 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)c2)CC1.
What is the InChIKey of 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is DNFBIDYCBSLYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c26-22-15-29-25(31-24(22)21-14-28-23-13-18(27)4-5-20(21)23)30-19-3-1-2-17(12-19)16-33-8-6-32(7-9-33)10-11-34/h1-5,12-15,28,34H,6-11,16H2,(H,29,30,31).
What are the key properties of 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol?
2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 480.98 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 137442442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).