[1-[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]piperidin-4-yl]methanol

C25H27F2N7O2 — CID 118446826

IUPAC[1-[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]piperidin-4-yl]methanol
SMILESC/C=C/c1cc(Nc2cc(N3CCC(CO)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C25H27F2N7O2/c1-3-4-16-10-21(33-32-16)29-20-12-22(34-7-5-15(13-35)6-8-34)31-25(30-20)36-19-11-18(26)24-17(23(19)27)9-14(2)28-24/h3-4,9-12,15,28,35H,5-8,13H2,1-2H3,(H2,29,30,31,32,33)/b4-3+
InChIKeyKQIPAKYTKPZXHA-ONEGZZNKSA-N
MW495.53 g/mol
LogP5.05
Rot. Bonds7

About [1-[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]piperidin-4-yl]methanol

[1-[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]piperidin-4-yl]methanol (PubChem CID 118446826) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is [1-[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]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[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]piperidin-4-yl]methanol
PubChem CID118446826
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name[1-[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]piperidin-4-yl]methanol
SMILESC/C=C/c1cc(Nc2cc(N3CCC(CO)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C25H27F2N7O2/c1-3-4-16-10-21(33-32-16)29-20-12-22(34-7-5-15(13-35)6-8-34)31-25(30-20)36-19-11-18(26)24-17(23(19)27)9-14(2)28-24/h3-4,9-12,15,28,35H,5-8,13H2,1-2H3,(H2,29,30,31,32,33)/b4-3+
InChIKeyKQIPAKYTKPZXHA-ONEGZZNKSA-N
XLogP5.05
TPSA114.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [1-[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]piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[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]piperidin-4-yl]methanol?
The IUPAC name of [1-[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]piperidin-4-yl]methanol (CID 118446826) is [1-[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]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[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]piperidin-4-yl]methanol?
The canonical SMILES for [1-[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]piperidin-4-yl]methanol is C/C=C/c1cc(Nc2cc(N3CCC(CO)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of [1-[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]piperidin-4-yl]methanol?
The InChIKey is KQIPAKYTKPZXHA-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-3-4-16-10-21(33-32-16)29-20-12-22(34-7-5-15(13-35)6-8-34)31-25(30-20)36-19-11-18(26)24-17(23(19)27)9-14(2)28-24/h3-4,9-12,15,28,35H,5-8,13H2,1-2H3,(H2,29,30,31,32,33)/b4-3+.
What are the key properties of [1-[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]piperidin-4-yl]methanol?
[1-[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]piperidin-4-yl]methanol has a molecular weight of 495.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[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]piperidin-4-yl]methanol is sourced from PubChem (CID 118446826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).