1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

C22H28N8OS — CID 126535633

IUPAC1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC(C)C)nc4C)n3)nc2)CC1
InChIInChI=1S/C22H28N8OS/c1-14(2)25-22-26-15(3)20(32-22)18-7-8-23-21(27-18)28-19-6-5-17(13-24-19)30-11-9-29(10-12-30)16(4)31/h5-8,13-14H,9-12H2,1-4H3,(H,25,26)(H,23,24,27,28)
InChIKeyPTKMSTJCOJHQGV-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.54
Rot. Bonds6

About 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 126535633) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID126535633
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC Name1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC(C)C)nc4C)n3)nc2)CC1
InChIInChI=1S/C22H28N8OS/c1-14(2)25-22-26-15(3)20(32-22)18-7-8-23-21(27-18)28-19-6-5-17(13-24-19)30-11-9-29(10-12-30)16(4)31/h5-8,13-14H,9-12H2,1-4H3,(H,25,26)(H,23,24,27,28)
InChIKeyPTKMSTJCOJHQGV-UHFFFAOYSA-N
XLogP3.54
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 126535633) is 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC(C)C)nc4C)n3)nc2)CC1.
What is the InChIKey of 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is PTKMSTJCOJHQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-14(2)25-22-26-15(3)20(32-22)18-7-8-23-21(27-18)28-19-6-5-17(13-24-19)30-11-9-29(10-12-30)16(4)31/h5-8,13-14H,9-12H2,1-4H3,(H,25,26)(H,23,24,27,28).
What are the key properties of 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 452.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[4-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 126535633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).