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

C24H28F2N8O — CID 90431622

IUPAC4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine
SMILESCc1cc2c(F)c(Oc3cc(N4CCN(C)CC4)nc(Nc4cc(C(C)C)[nH]n4)n3)c(F)cc2[nH]1
InChIInChI=1S/C24H28F2N8O/c1-13(2)17-11-19(32-31-17)28-24-29-20(34-7-5-33(4)6-8-34)12-21(30-24)35-23-16(25)10-18-15(22(23)26)9-14(3)27-18/h9-13,27H,5-8H2,1-4H3,(H2,28,29,30,31,32)
InChIKeyOTIZZDBPSXFSPY-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.68
Rot. Bonds6

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

4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine (PubChem CID 90431622) has the molecular formula C24H28F2N8O and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine
PubChem CID90431622
Molecular FormulaC24H28F2N8O
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine
SMILESCc1cc2c(F)c(Oc3cc(N4CCN(C)CC4)nc(Nc4cc(C(C)C)[nH]n4)n3)c(F)cc2[nH]1
InChIInChI=1S/C24H28F2N8O/c1-13(2)17-11-19(32-31-17)28-24-29-20(34-7-5-33(4)6-8-34)12-21(30-24)35-23-16(25)10-18-15(22(23)26)9-14(3)27-18/h9-13,27H,5-8H2,1-4H3,(H2,28,29,30,31,32)
InChIKeyOTIZZDBPSXFSPY-UHFFFAOYSA-N
XLogP4.68
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine (CID 90431622) is 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine is Cc1cc2c(F)c(Oc3cc(N4CCN(C)CC4)nc(Nc4cc(C(C)C)[nH]n4)n3)c(F)cc2[nH]1.
What is the InChIKey of 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is OTIZZDBPSXFSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O/c1-13(2)17-11-19(32-31-17)28-24-29-20(34-7-5-33(4)6-8-34)12-21(30-24)35-23-16(25)10-18-15(22(23)26)9-14(3)27-18/h9-13,27H,5-8H2,1-4H3,(H2,28,29,30,31,32).
What are the key properties of 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine?
4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 482.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 90431622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).