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

C25H24F2N8O2 — CID 90147401

IUPAC2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(-c5ccco5)[nH]n4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1
InChIInChI=1S/C25H24F2N8O2/c1-14-10-15-23(27)19(11-16(26)24(15)28-14)37-25-30-20(13-22(31-25)35-7-5-34(2)6-8-35)29-21-12-17(32-33-21)18-4-3-9-36-18/h3-4,9-13,28H,5-8H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyXZIHKZOKKKJFDS-UHFFFAOYSA-N
MW506.52 g/mol
LogP4.82
Rot. Bonds6

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

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 90147401) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID90147401
Molecular FormulaC25H24F2N8O2
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(-c5ccco5)[nH]n4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1
InChIInChI=1S/C25H24F2N8O2/c1-14-10-15-23(27)19(11-16(26)24(15)28-14)37-25-30-20(13-22(31-25)35-7-5-34(2)6-8-35)29-21-12-17(32-33-21)18-4-3-9-36-18/h3-4,9-13,28H,5-8H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyXZIHKZOKKKJFDS-UHFFFAOYSA-N
XLogP4.82
TPSA111.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 90147401) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc2c(F)c(Oc3nc(Nc4cc(-c5ccco5)[nH]n4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1.
What is the InChIKey of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is XZIHKZOKKKJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O2/c1-14-10-15-23(27)19(11-16(26)24(15)28-14)37-25-30-20(13-22(31-25)35-7-5-34(2)6-8-35)29-21-12-17(32-33-21)18-4-3-9-36-18/h3-4,9-13,28H,5-8H2,1-2H3,(H2,29,30,31,32,33).
What are the key properties of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 506.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90147401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).