[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol

C25H27FN6O2 — CID 146704366

IUPAC[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol
SMILESCC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3CO)c2F)C1
InChIInChI=1S/C25H27FN6O2/c1-16-11-17-3-5-21(23(26)19(17)12-16)34-25-20(14-33)24(28-15-29-25)30-22-6-4-18(13-27-22)32-9-7-31(2)8-10-32/h3-6,12-13,15,33H,7-11,14H2,1-2H3,(H,27,28,29,30)
InChIKeyQXCGQZNZJGLKSK-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.75
Rot. Bonds6

About [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol

[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol (PubChem CID 146704366) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol
PubChem CID146704366
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol
SMILESCC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3CO)c2F)C1
InChIInChI=1S/C25H27FN6O2/c1-16-11-17-3-5-21(23(26)19(17)12-16)34-25-20(14-33)24(28-15-29-25)30-22-6-4-18(13-27-22)32-9-7-31(2)8-10-32/h3-6,12-13,15,33H,7-11,14H2,1-2H3,(H,27,28,29,30)
InChIKeyQXCGQZNZJGLKSK-UHFFFAOYSA-N
XLogP3.75
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol with MolForge

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Related Compounds

3-(6-(6-Methoxypyridin-3-ylamino)-2-morpholinopyrimidin-4-yl)phenol
CID 50908894
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 168270725
1-[4-[2-Methyl-4-[(2-methyl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperazine
CID 137635955
1-[4-[2,6-Difluoro-4-[(2-methyl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperazine
CID 137638144
1-[4-[2,5-Difluoro-4-[(2-methyl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperazine
CID 137648752
1-[4-[2-Fluoro-4-[(2-methyl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperazine
CID 137653855
6-Methyl-5-[2-methyl-4-[(4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazine
CID 146025719
5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 164625201
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 168280891
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 72725513
2-[[3-[[5-Fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
CID 59174520
US10633389, Example 587-1a
CID 118881289

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol?
The IUPAC name of [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol (CID 146704366) is [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol.
What is the SMILES notation for [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol?
The canonical SMILES for [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol is CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3CO)c2F)C1.
What is the InChIKey of [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol?
The InChIKey is QXCGQZNZJGLKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-16-11-17-3-5-21(23(26)19(17)12-16)34-25-20(14-33)24(28-15-29-25)30-22-6-4-18(13-27-22)32-9-7-31(2)8-10-32/h3-6,12-13,15,33H,7-11,14H2,1-2H3,(H,27,28,29,30).
What are the key properties of [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol?
[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol has a molecular weight of 462.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanol is sourced from PubChem (CID 146704366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).