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

C27H28ClFN6O — CID 138591306

IUPAC2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cccc(C3CC3Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)c2)CC1
InChIInChI=1S/C27H28ClFN6O/c28-23-16-31-27(33-26(23)22-15-30-24-13-18(29)4-5-20(22)24)32-25-14-21(25)17-2-1-3-19(12-17)35-8-6-34(7-9-35)10-11-36/h1-5,12-13,15-16,21,25,30,36H,6-11,14H2,(H,31,32,33)
InChIKeyKATQGKMPDILMQG-UHFFFAOYSA-N
MW507.01 g/mol
LogP4.50
Rot. Bonds7

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

2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol (PubChem CID 138591306) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol
PubChem CID138591306
Molecular FormulaC27H28ClFN6O
Molecular Weight507.01 g/mol
Exact Mass506.20
IUPAC Name2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cccc(C3CC3Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)c2)CC1
InChIInChI=1S/C27H28ClFN6O/c28-23-16-31-27(33-26(23)22-15-30-24-13-18(29)4-5-20(22)24)32-25-14-21(25)17-2-1-3-19(12-17)35-8-6-34(7-9-35)10-11-36/h1-5,12-13,15-16,21,25,30,36H,6-11,14H2,(H,31,32,33)
InChIKeyKATQGKMPDILMQG-UHFFFAOYSA-N
XLogP4.50
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol (CID 138591306) is 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol is OCCN1CCN(c2cccc(C3CC3Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)c2)CC1.
What is the InChIKey of 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol?
The InChIKey is KATQGKMPDILMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c28-23-16-31-27(33-26(23)22-15-30-24-13-18(29)4-5-20(22)24)32-25-14-21(25)17-2-1-3-19(12-17)35-8-6-34(7-9-35)10-11-36/h1-5,12-13,15-16,21,25,30,36H,6-11,14H2,(H,31,32,33).
What are the key properties of 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol?
2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol has a molecular weight of 507.01 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 138591306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).