4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole

C15H18N6S — CID 95336179

IUPAC4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCN(c3ncnc4[nH]ccc34)C[C@@H]2C)n1
InChIInChI=1S/C15H18N6S/c1-10-8-22-15(19-10)21-6-5-20(7-11(21)2)14-12-3-4-16-13(12)17-9-18-14/h3-4,8-9,11H,5-7H2,1-2H3,(H,16,17,18)/t11-/m0/s1
InChIKeyFWKPRUOVUUPXQJ-NSHDSACASA-N
MW314.42 g/mol
LogP2.44
Rot. Bonds2

About 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole

4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole (PubChem CID 95336179) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole
PubChem CID95336179
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCN(c3ncnc4[nH]ccc34)C[C@@H]2C)n1
InChIInChI=1S/C15H18N6S/c1-10-8-22-15(19-10)21-6-5-20(7-11(21)2)14-12-3-4-16-13(12)17-9-18-14/h3-4,8-9,11H,5-7H2,1-2H3,(H,16,17,18)/t11-/m0/s1
InChIKeyFWKPRUOVUUPXQJ-NSHDSACASA-N
XLogP2.44
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole (CID 95336179) is 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole is Cc1csc(N2CCN(c3ncnc4[nH]ccc34)C[C@@H]2C)n1.
What is the InChIKey of 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is FWKPRUOVUUPXQJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N6S/c1-10-8-22-15(19-10)21-6-5-20(7-11(21)2)14-12-3-4-16-13(12)17-9-18-14/h3-4,8-9,11H,5-7H2,1-2H3,(H,16,17,18)/t11-/m0/s1.
What are the key properties of 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole?
4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 314.42 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2S)-2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 95336179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).