3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one

C27H30N6O2 — CID 160707838

IUPAC3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
SMILESCC(C)CC(=O)c1ccc(Nc2cc(-c3ccc4cnn(C)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C27H30N6O2/c1-18(2)14-25(34)19-6-8-22(9-7-19)29-26-16-23(30-27(31-26)33-10-12-35-13-11-33)20-4-5-21-17-28-32(3)24(21)15-20/h4-9,15-18H,10-14H2,1-3H3,(H,29,30,31)
InChIKeyRRLQMYWHDDKKHH-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.84
Rot. Bonds7

About 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one

3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one (PubChem CID 160707838) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
PubChem CID160707838
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
SMILESCC(C)CC(=O)c1ccc(Nc2cc(-c3ccc4cnn(C)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C27H30N6O2/c1-18(2)14-25(34)19-6-8-22(9-7-19)29-26-16-23(30-27(31-26)33-10-12-35-13-11-33)20-4-5-21-17-28-32(3)24(21)15-20/h4-9,15-18H,10-14H2,1-3H3,(H,29,30,31)
InChIKeyRRLQMYWHDDKKHH-UHFFFAOYSA-N
XLogP4.84
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 159215910
N-ethyl-4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzamide
CID 121275797
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049
6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine
CID 121272367
tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate
CID 121272392
N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine
CID 121272441
methyl 4-[[6-(1-cyclopropylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276037
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
CID 121275994
methyl 4-[[6-[3-(2-methoxyethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121272534
methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 138656789
4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide
CID 121272490
methyl 5-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121276017

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one (CID 160707838) is 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one is CC(C)CC(=O)c1ccc(Nc2cc(-c3ccc4cnn(C)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one?
The InChIKey is RRLQMYWHDDKKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-18(2)14-25(34)19-6-8-22(9-7-19)29-26-16-23(30-27(31-26)33-10-12-35-13-11-33)20-4-5-21-17-28-32(3)24(21)15-20/h4-9,15-18H,10-14H2,1-3H3,(H,29,30,31).
What are the key properties of 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one?
3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one has a molecular weight of 470.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one is sourced from PubChem (CID 160707838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).