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

C25H29ClN8O — CID 90147326

IUPAC6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(Cl)c(Oc3cc(Nc4cc(C5CCC5)[nH]n4)nc(N4CCN(C)CC4)n3)ccc2[nH]1
InChIInChI=1S/C25H29ClN8O/c1-15-12-17-18(27-15)6-7-20(24(17)26)35-23-14-21(28-22-13-19(31-32-22)16-4-3-5-16)29-25(30-23)34-10-8-33(2)9-11-34/h6-7,12-14,16,27H,3-5,8-11H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyFAOKMKXMCGASIR-UHFFFAOYSA-N
MW493.02 g/mol
LogP5.20
Rot. Bonds6

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

6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 90147326) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID90147326
Molecular FormulaC25H29ClN8O
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(Cl)c(Oc3cc(Nc4cc(C5CCC5)[nH]n4)nc(N4CCN(C)CC4)n3)ccc2[nH]1
InChIInChI=1S/C25H29ClN8O/c1-15-12-17-18(27-15)6-7-20(24(17)26)35-23-14-21(28-22-13-19(31-32-22)16-4-3-5-16)29-25(30-23)34-10-8-33(2)9-11-34/h6-7,12-14,16,27H,3-5,8-11H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyFAOKMKXMCGASIR-UHFFFAOYSA-N
XLogP5.20
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.02
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 90147326) is 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc2c(Cl)c(Oc3cc(Nc4cc(C5CCC5)[nH]n4)nc(N4CCN(C)CC4)n3)ccc2[nH]1.
What is the InChIKey of 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is FAOKMKXMCGASIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c1-15-12-17-18(27-15)6-7-20(24(17)26)35-23-14-21(28-22-13-19(31-32-22)16-4-3-5-16)29-25(30-23)34-10-8-33(2)9-11-34/h6-7,12-14,16,27H,3-5,8-11H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 493.02 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90147326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).