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

C24H28F2N8O2 — CID 90147256

IUPAC2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)CC1
InChIInChI=1S/C24H28F2N8O2/c1-14-10-16-22(26)18(12-17(25)23(16)27-14)36-24-29-19(28-20-11-15(2)31-32-20)13-21(30-24)34-6-4-33(5-7-34)8-9-35-3/h10-13,27H,4-9H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyRRECOUOCEOCXNY-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.88
Rot. Bonds8

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

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 90147256) has the molecular formula C24H28F2N8O2 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID90147256
Molecular FormulaC24H28F2N8O2
Molecular Weight498.54 g/mol
Exact Mass498.23
IUPAC Name2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)CC1
InChIInChI=1S/C24H28F2N8O2/c1-14-10-16-22(26)18(12-17(25)23(16)27-14)36-24-29-19(28-20-11-15(2)31-32-20)13-21(30-24)34-6-4-33(5-7-34)8-9-35-3/h10-13,27H,4-9H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyRRECOUOCEOCXNY-UHFFFAOYSA-N
XLogP3.88
TPSA107.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-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]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 90147256) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)CC1.
What is the InChIKey of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is RRECOUOCEOCXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O2/c1-14-10-16-22(26)18(12-17(25)23(16)27-14)36-24-29-19(28-20-11-15(2)31-32-20)13-21(30-24)34-6-4-33(5-7-34)8-9-35-3/h10-13,27H,4-9H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 498.54 g/mol, XLogP of 3.88, 8 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]-6-[4-(2-methoxyethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 90147256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).