2-[4-[2-[(4,7-difluoro-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

C25H28F2N8O2 — CID 78427682

IUPAC2-[4-[2-[(4,7-difluoro-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(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C25H28F2N8O2/c1-3-4-16-12-21(33-32-16)29-20-14-22(35-7-5-34(6-8-35)9-10-36)31-25(30-20)37-19-13-18(26)24-17(23(19)27)11-15(2)28-24/h3-4,11-14,28,36H,5-10H2,1-2H3,(H2,29,30,31,32,33)/b4-3+
InChIKeyUAFRADVHMCYKRZ-ONEGZZNKSA-N
MW510.55 g/mol
LogP3.95
Rot. Bonds8

About 2-[4-[2-[(4,7-difluoro-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-[(4,7-difluoro-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 78427682) has the molecular formula C25H28F2N8O2 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[4-[2-[(4,7-difluoro-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-[(4,7-difluoro-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 CID78427682
Molecular FormulaC25H28F2N8O2
Molecular Weight510.55 g/mol
Exact Mass510.23
IUPAC Name2-[4-[2-[(4,7-difluoro-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(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C25H28F2N8O2/c1-3-4-16-12-21(33-32-16)29-20-14-22(35-7-5-34(6-8-35)9-10-36)31-25(30-20)37-19-13-18(26)24-17(23(19)27)11-15(2)28-24/h3-4,11-14,28,36H,5-10H2,1-2H3,(H2,29,30,31,32,33)/b4-3+
InChIKeyUAFRADVHMCYKRZ-ONEGZZNKSA-N
XLogP3.95
TPSA118.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[(4,7-difluoro-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-[(4,7-difluoro-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-[(4,7-difluoro-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 78427682) is 2-[4-[2-[(4,7-difluoro-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-[(4,7-difluoro-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-[(4,7-difluoro-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(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of 2-[4-[2-[(4,7-difluoro-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 UAFRADVHMCYKRZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H28F2N8O2/c1-3-4-16-12-21(33-32-16)29-20-14-22(35-7-5-34(6-8-35)9-10-36)31-25(30-20)37-19-13-18(26)24-17(23(19)27)11-15(2)28-24/h3-4,11-14,28,36H,5-10H2,1-2H3,(H2,29,30,31,32,33)/b4-3+.
What are the key properties of 2-[4-[2-[(4,7-difluoro-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-[(4,7-difluoro-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 510.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4,7-difluoro-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 78427682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).