[3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol

C22H24F2N8O2 — CID 118446810

IUPAC[3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(CO)[nH]n4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1
InChIInChI=1S/C22H24F2N8O2/c1-12-7-14-20(24)16(9-15(23)21(14)25-12)34-22-27-17(26-18-8-13(11-33)29-30-18)10-19(28-22)32-5-3-31(2)4-6-32/h7-10,25,33H,3-6,11H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyDAKKOEGPFVDGHN-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.05
Rot. Bonds6

About [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol

[3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol (PubChem CID 118446810) has the molecular formula C22H24F2N8O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
PubChem CID118446810
Molecular FormulaC22H24F2N8O2
Molecular Weight470.48 g/mol
Exact Mass470.20
IUPAC Name[3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(CO)[nH]n4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1
InChIInChI=1S/C22H24F2N8O2/c1-12-7-14-20(24)16(9-15(23)21(14)25-12)34-22-27-17(26-18-8-13(11-33)29-30-18)10-19(28-22)32-5-3-31(2)4-6-32/h7-10,25,33H,3-6,11H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyDAKKOEGPFVDGHN-UHFFFAOYSA-N
XLogP3.05
TPSA118.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol with MolForge

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Related Compounds

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 118446727
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 90147234
5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine
CID 118446820
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine
CID 118446768
[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
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427559
4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one
CID 118446836
2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 90147350
4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-2-ol
CID 123980031
6-[2-(aminomethyl)morpholin-4-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 118446776
2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 90147349
2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 144711033

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The IUPAC name of [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol (CID 118446810) is [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol is Cc1cc2c(F)c(Oc3nc(Nc4cc(CO)[nH]n4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1.
What is the InChIKey of [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The InChIKey is DAKKOEGPFVDGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O2/c1-12-7-14-20(24)16(9-15(23)21(14)25-12)34-22-27-17(26-18-8-13(11-33)29-30-18)10-19(28-22)32-5-3-31(2)4-6-32/h7-10,25,33H,3-6,11H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
[3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol has a molecular weight of 470.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 118446810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).