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

C27H28ClFN6O — CID 135280706

IUPAC2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cc(Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)cc(C3CC3)c2)CC1
InChIInChI=1S/C27H28ClFN6O/c28-24-16-31-27(33-26(24)23-15-30-25-13-19(29)3-4-22(23)25)32-20-11-18(17-1-2-17)12-21(14-20)35-7-5-34(6-8-35)9-10-36/h3-4,11-17,30,36H,1-2,5-10H2,(H,31,32,33)
InChIKeyOTOSTRMIVGFFGW-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.15
Rot. Bonds7

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

2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol (PubChem CID 135280706) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol
PubChem CID135280706
Molecular FormulaC27H28ClFN6O
Molecular Weight507.01 g/mol
Exact Mass506.20
IUPAC Name2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cc(Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)cc(C3CC3)c2)CC1
InChIInChI=1S/C27H28ClFN6O/c28-24-16-31-27(33-26(24)23-15-30-25-13-19(29)3-4-22(23)25)32-20-11-18(17-1-2-17)12-21(14-20)35-7-5-34(6-8-35)9-10-36/h3-4,11-17,30,36H,1-2,5-10H2,(H,31,32,33)
InChIKeyOTOSTRMIVGFFGW-UHFFFAOYSA-N
XLogP5.15
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.15
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]-5-cyclopropylphenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol (CID 135280706) is 2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]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]-5-cyclopropylphenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol is OCCN1CCN(c2cc(Nc3ncc(Cl)c(-c4c[nH]c5cc(F)ccc45)n3)cc(C3CC3)c2)CC1.
What is the InChIKey of 2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol?
The InChIKey is OTOSTRMIVGFFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c28-24-16-31-27(33-26(24)23-15-30-25-13-19(29)3-4-22(23)25)32-20-11-18(17-1-2-17)12-21(14-20)35-7-5-34(6-8-35)9-10-36/h3-4,11-17,30,36H,1-2,5-10H2,(H,31,32,33).
What are the key properties of 2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol?
2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol has a molecular weight of 507.01 g/mol, XLogP of 5.15, 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]-5-cyclopropylphenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 135280706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).