[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone

C22H27N7O3 — CID 122346612

IUPAC[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cn(C)nc4OC)CC3)n2)cc1
InChIInChI=1S/C22H27N7O3/c1-15-13-19(24-16-5-7-17(31-3)8-6-16)25-22(23-15)29-11-9-28(10-12-29)21(30)18-14-27(2)26-20(18)32-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,24,25)
InChIKeyIEGRWDLGIZXWCE-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.24
Rot. Bonds6

About [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone

[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone (PubChem CID 122346612) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
PubChem CID122346612
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cn(C)nc4OC)CC3)n2)cc1
InChIInChI=1S/C22H27N7O3/c1-15-13-19(24-16-5-7-17(31-3)8-6-16)25-22(23-15)29-11-9-28(10-12-29)21(30)18-14-27(2)26-20(18)32-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,24,25)
InChIKeyIEGRWDLGIZXWCE-UHFFFAOYSA-N
XLogP2.24
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
(3-methoxy-1-methylpyrazol-4-yl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339747
1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 16809099
(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346657
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346598
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 122346686
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 122346676

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone (CID 122346612) is [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cn(C)nc4OC)CC3)n2)cc1.
What is the InChIKey of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The InChIKey is IEGRWDLGIZXWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-15-13-19(24-16-5-7-17(31-3)8-6-16)25-22(23-15)29-11-9-28(10-12-29)21(30)18-14-27(2)26-20(18)32-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,24,25).
What are the key properties of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone has a molecular weight of 437.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 122346612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).