2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol

C25H29FN8O2 — CID 90147106

IUPAC2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESC/C=C/c1cc(Nc2cc(N3CCN(CCO)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C25H29FN8O2/c1-3-4-17-14-22(32-31-17)28-21-15-23(34-9-7-33(8-10-34)11-12-35)30-25(29-21)36-20-6-5-19-18(24(20)26)13-16(2)27-19/h3-6,13-15,27,35H,7-12H2,1-2H3,(H2,28,29,30,31,32)/b4-3+
InChIKeyWNRKJBPPVWZJQH-ONEGZZNKSA-N
MW492.56 g/mol
LogP3.81
Rot. Bonds8

About 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 90147106) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID90147106
Molecular FormulaC25H29FN8O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESC/C=C/c1cc(Nc2cc(N3CCN(CCO)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C25H29FN8O2/c1-3-4-17-14-22(32-31-17)28-21-15-23(34-9-7-33(8-10-34)11-12-35)30-25(29-21)36-20-6-5-19-18(24(20)26)13-16(2)27-19/h3-6,13-15,27,35H,7-12H2,1-2H3,(H2,28,29,30,31,32)/b4-3+
InChIKeyWNRKJBPPVWZJQH-ONEGZZNKSA-N
XLogP3.81
TPSA118.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 90147106) is 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol is C/C=C/c1cc(Nc2cc(N3CCN(CCO)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is WNRKJBPPVWZJQH-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H29FN8O2/c1-3-4-17-14-22(32-31-17)28-21-15-23(34-9-7-33(8-10-34)11-12-35)30-25(29-21)36-20-6-5-19-18(24(20)26)13-16(2)27-19/h3-6,13-15,27,35H,7-12H2,1-2H3,(H2,28,29,30,31,32)/b4-3+.
What are the key properties of 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 492.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 90147106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).