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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Related Compounds

6-Methoxy-3,8-Dimethyl-4-(Morpholin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]quinoline
CID 44243146
MLi-2
CID 78319901
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(pyrrolidin-1-yl)ethoxy]imino}methyl]pyrimidin-4-amine
CID 23646061
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394170
6-Methoxy-3,8-Dimethyl-4-(Piperazin-1-Yl)-1h-Pyrazolo[3,4-B]quinoline
CID 46239840
[4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]morpholin-2-yl]methanol
CID 46239531
Ras/Rac Transformation Blocker, SCH 51344
CID 9995890
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-8-methoxy-5H-pyrimido[5,4-b]indole
CID 11350733
4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methyl-6-(3-(piperidin-1-yl)propoxy)pyrrolo[2,1-f][1,2,4]triazine
CID 11575755
6-{2-amino-6-[(3R)-3-ethyl-4-morpholinyl]-4-pyrimidinyl}-4-(methyloxy)-1H-indazol-3-amine
CID 58504384
N-(5-propan-2-yl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394643
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394679

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).