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

C23H24N8O — CID 164626752

IUPAC[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4ccn(C)n4)C3)n2)c(-c2ccccc2)n1
InChIInChI=1S/C23H24N8O/c1-16-14-31(21(25-16)17-6-4-3-5-7-17)20-8-11-24-23(27-20)26-18-9-13-30(15-18)22(32)19-10-12-29(2)28-19/h3-8,10-12,14,18H,9,13,15H2,1-2H3,(H,24,26,27)/t18-/m1/s1
InChIKeyXAYKYGLLWWEKOC-GOSISDBHSA-N
MW428.50 g/mol
LogP2.70
Rot. Bonds5

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

[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 164626752) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID164626752
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4ccn(C)n4)C3)n2)c(-c2ccccc2)n1
InChIInChI=1S/C23H24N8O/c1-16-14-31(21(25-16)17-6-4-3-5-7-17)20-8-11-24-23(27-20)26-18-9-13-30(15-18)22(32)19-10-12-29(2)28-19/h3-8,10-12,14,18H,9,13,15H2,1-2H3,(H,24,26,27)/t18-/m1/s1
InChIKeyXAYKYGLLWWEKOC-GOSISDBHSA-N
XLogP2.70
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.70
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-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 164626752) is [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-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-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is Cc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4ccn(C)n4)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-methylpyrazol-3-yl)methanone?
The InChIKey is XAYKYGLLWWEKOC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24N8O/c1-16-14-31(21(25-16)17-6-4-3-5-7-17)20-8-11-24-23(27-20)26-18-9-13-30(15-18)22(32)19-10-12-29(2)28-19/h3-8,10-12,14,18H,9,13,15H2,1-2H3,(H,24,26,27)/t18-/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-methylpyrazol-3-yl)methanone?
[(3R)-3-[[4-(4-methyl-2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 428.50 g/mol, XLogP of 2.70, 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-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 164626752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).