4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole

C17H20N6S — CID 124980275

IUPAC4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCn1ccnc1-c1cc(C[C@@H]2CCN(Cc3cscn3)C2)ncn1
InChIInChI=1S/C17H20N6S/c1-22-5-3-18-17(22)16-7-14(19-11-20-16)6-13-2-4-23(8-13)9-15-10-24-12-21-15/h3,5,7,10-13H,2,4,6,8-9H2,1H3/t13-/m0/s1
InChIKeyMHPDREPNCXVCGH-ZDUSSCGKSA-N
MW340.46 g/mol
LogP2.40
Rot. Bonds5

About 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole

4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 124980275) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID124980275
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCn1ccnc1-c1cc(C[C@@H]2CCN(Cc3cscn3)C2)ncn1
InChIInChI=1S/C17H20N6S/c1-22-5-3-18-17(22)16-7-14(19-11-20-16)6-13-2-4-23(8-13)9-15-10-24-12-21-15/h3,5,7,10-13H,2,4,6,8-9H2,1H3/t13-/m0/s1
InChIKeyMHPDREPNCXVCGH-ZDUSSCGKSA-N
XLogP2.40
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 124980275) is 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole is Cn1ccnc1-c1cc(C[C@@H]2CCN(Cc3cscn3)C2)ncn1.
What is the InChIKey of 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is MHPDREPNCXVCGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N6S/c1-22-5-3-18-17(22)16-7-14(19-11-20-16)6-13-2-4-23(8-13)9-15-10-24-12-21-15/h3,5,7,10-13H,2,4,6,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole?
4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 340.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 124980275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).