1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C22H27N7OS — CID 164612631

IUPAC1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C)s1
InChIInChI=1S/C22H27N7OS/c1-14-13-24-21(27-19(14)20-15(2)25-22(23-4)31-20)26-17-6-5-7-18(12-17)29-10-8-28(9-11-29)16(3)30/h5-7,12-13H,8-11H2,1-4H3,(H,23,25)(H,24,26,27)
InChIKeyABMHADFXETUEKB-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 164612631) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID164612631
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C)s1
InChIInChI=1S/C22H27N7OS/c1-14-13-24-21(27-19(14)20-15(2)25-22(23-4)31-20)26-17-6-5-7-18(12-17)29-10-8-28(9-11-29)16(3)30/h5-7,12-13H,8-11H2,1-4H3,(H,23,25)(H,24,26,27)
InChIKeyABMHADFXETUEKB-UHFFFAOYSA-N
XLogP3.67
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 164612631) is 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C)s1.
What is the InChIKey of 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ABMHADFXETUEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-14-13-24-21(27-19(14)20-15(2)25-22(23-4)31-20)26-17-6-5-7-18(12-17)29-10-8-28(9-11-29)16(3)30/h5-7,12-13H,8-11H2,1-4H3,(H,23,25)(H,24,26,27).
What are the key properties of 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164612631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).