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

C23H23N7O2S — CID 164612776

IUPAC[(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCOc1cccc(-c2nc(C)cn2-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c1
InChIInChI=1S/C23H23N7O2S/c1-15-13-30(20(26-15)16-4-3-5-18(12-16)32-2)19-6-8-25-23(28-19)27-17-7-10-29(14-17)22(31)21-24-9-11-33-21/h3-6,8-9,11-13,17H,7,10,14H2,1-2H3,(H,25,27,28)/t17-/m1/s1
InChIKeyASLDQCKDODZTAG-QGZVFWFLSA-N
MW461.55 g/mol
LogP3.43
Rot. Bonds6

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

[(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 164612776) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID164612776
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name[(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCOc1cccc(-c2nc(C)cn2-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c1
InChIInChI=1S/C23H23N7O2S/c1-15-13-30(20(26-15)16-4-3-5-18(12-16)32-2)19-6-8-25-23(28-19)27-17-7-10-29(14-17)22(31)21-24-9-11-33-21/h3-6,8-9,11-13,17H,7,10,14H2,1-2H3,(H,25,27,28)/t17-/m1/s1
InChIKeyASLDQCKDODZTAG-QGZVFWFLSA-N
XLogP3.43
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 164612776) is [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is COc1cccc(-c2nc(C)cn2-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c1.
What is the InChIKey of [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is ASLDQCKDODZTAG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-15-13-30(20(26-15)16-4-3-5-18(12-16)32-2)19-6-8-25-23(28-19)27-17-7-10-29(14-17)22(31)21-24-9-11-33-21/h3-6,8-9,11-13,17H,7,10,14H2,1-2H3,(H,25,27,28)/t17-/m1/s1.
What are the key properties of [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 461.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-[2-(3-methoxyphenyl)-4-methylimidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 164612776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).