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

C25H32N8OS — CID 126559195

IUPAC1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1
InChIInChI=1S/C25H32N8OS/c1-17-23(35-25(28-17)31(3)19-6-4-5-7-19)21-10-11-26-24(29-21)30-22-9-8-20(16-27-22)33-14-12-32(13-15-33)18(2)34/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,26,27,29,30)
InChIKeyGYTNVEDSWNLDQV-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.09
Rot. Bonds6

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

1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 126559195) has the molecular formula C25H32N8OS and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID126559195
Molecular FormulaC25H32N8OS
Molecular Weight492.65 g/mol
Exact Mass492.24
IUPAC Name1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1
InChIInChI=1S/C25H32N8OS/c1-17-23(35-25(28-17)31(3)19-6-4-5-7-19)21-10-11-26-24(29-21)30-22-9-8-20(16-27-22)33-14-12-32(13-15-33)18(2)34/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,26,27,29,30)
InChIKeyGYTNVEDSWNLDQV-UHFFFAOYSA-N
XLogP4.09
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 126559195) is 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-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-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1.
What is the InChIKey of 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is GYTNVEDSWNLDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8OS/c1-17-23(35-25(28-17)31(3)19-6-4-5-7-19)21-10-11-26-24(29-21)30-22-9-8-20(16-27-22)33-14-12-32(13-15-33)18(2)34/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,26,27,29,30).
What are the key properties of 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 492.65 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[4-[2-[cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 126559195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).