[2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone

C29H32N6O2S — CID 25256424

IUPAC[2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
SMILESCc1cnc(Nc2cccc(N3CCN(C)CC3)c2)nc1-c1cc2cc(C(=O)N3CCOCC3)ccc2s1
InChIInChI=1S/C29H32N6O2S/c1-20-19-30-29(31-23-4-3-5-24(18-23)34-10-8-33(2)9-11-34)32-27(20)26-17-22-16-21(6-7-25(22)38-26)28(36)35-12-14-37-15-13-35/h3-7,16-19H,8-15H2,1-2H3,(H,30,31,32)
InChIKeyJYVODQBQAWBBGN-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.63
Rot. Bonds5

About [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone

[2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone (PubChem CID 25256424) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
PubChem CID25256424
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC Name[2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
SMILESCc1cnc(Nc2cccc(N3CCN(C)CC3)c2)nc1-c1cc2cc(C(=O)N3CCOCC3)ccc2s1
InChIInChI=1S/C29H32N6O2S/c1-20-19-30-29(31-23-4-3-5-24(18-23)34-10-8-33(2)9-11-34)32-27(20)26-17-22-16-21(6-7-25(22)38-26)28(36)35-12-14-37-15-13-35/h3-7,16-19H,8-15H2,1-2H3,(H,30,31,32)
InChIKeyJYVODQBQAWBBGN-UHFFFAOYSA-N
XLogP4.63
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone (CID 25256424) is [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone is Cc1cnc(Nc2cccc(N3CCN(C)CC3)c2)nc1-c1cc2cc(C(=O)N3CCOCC3)ccc2s1.
What is the InChIKey of [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The InChIKey is JYVODQBQAWBBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-20-19-30-29(31-23-4-3-5-24(18-23)34-10-8-33(2)9-11-34)32-27(20)26-17-22-16-21(6-7-25(22)38-26)28(36)35-12-14-37-15-13-35/h3-7,16-19H,8-15H2,1-2H3,(H,30,31,32).
What are the key properties of [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
[2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone has a molecular weight of 528.68 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25256424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).