[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

C22H21N7OS — CID 164615225

IUPAC[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c(-c2ccccc2)n1
InChIInChI=1S/C22H21N7OS/c1-15-13-29(19(25-15)16-5-3-2-4-6-16)18-7-9-24-22(27-18)26-17-8-11-28(14-17)21(30)20-23-10-12-31-20/h2-7,9-10,12-13,17H,8,11,14H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyKYAATRGUKXNGDM-QGZVFWFLSA-N
MW431.53 g/mol
LogP3.42
Rot. Bonds5

About [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 164615225) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID164615225
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC Name[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c(-c2ccccc2)n1
InChIInChI=1S/C22H21N7OS/c1-15-13-29(19(25-15)16-5-3-2-4-6-16)18-7-9-24-22(27-18)26-17-8-11-28(14-17)21(30)20-23-10-12-31-20/h2-7,9-10,12-13,17H,8,11,14H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyKYAATRGUKXNGDM-QGZVFWFLSA-N
XLogP3.42
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 164615225) is [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is Cc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c(-c2ccccc2)n1.
What is the InChIKey of [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is KYAATRGUKXNGDM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N7OS/c1-15-13-29(19(25-15)16-5-3-2-4-6-16)18-7-9-24-22(27-18)26-17-8-11-28(14-17)21(30)20-23-10-12-31-20/h2-7,9-10,12-13,17H,8,11,14H2,1H3,(H,24,26,27)/t17-/m1/s1.
What are the key properties of [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 431.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 164615225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).