1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone

C25H25FN8O2 — CID 66591307

IUPAC1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
SMILESCOc1cc(-c2nc(-c3ccc(F)cc3)[nH]c2-c2ccnc(NC3CCN(C(C)=O)C3)n2)cnc1N
InChIInChI=1S/C25H25FN8O2/c1-14(35)34-10-8-18(13-34)30-25-28-9-7-19(31-25)22-21(16-11-20(36-2)23(27)29-12-16)32-24(33-22)15-3-5-17(26)6-4-15/h3-7,9,11-12,18H,8,10,13H2,1-2H3,(H2,27,29)(H,32,33)(H,28,30,31)
InChIKeyDNXIBWWEXFWTAK-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.36
Rot. Bonds6

About 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone

1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 66591307) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
PubChem CID66591307
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
SMILESCOc1cc(-c2nc(-c3ccc(F)cc3)[nH]c2-c2ccnc(NC3CCN(C(C)=O)C3)n2)cnc1N
InChIInChI=1S/C25H25FN8O2/c1-14(35)34-10-8-18(13-34)30-25-28-9-7-19(31-25)22-21(16-11-20(36-2)23(27)29-12-16)32-24(33-22)15-3-5-17(26)6-4-15/h3-7,9,11-12,18H,8,10,13H2,1-2H3,(H2,27,29)(H,32,33)(H,28,30,31)
InChIKeyDNXIBWWEXFWTAK-UHFFFAOYSA-N
XLogP3.36
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone (CID 66591307) is 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone is COc1cc(-c2nc(-c3ccc(F)cc3)[nH]c2-c2ccnc(NC3CCN(C(C)=O)C3)n2)cnc1N.
What is the InChIKey of 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is DNXIBWWEXFWTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-14(35)34-10-8-18(13-34)30-25-28-9-7-19(31-25)22-21(16-11-20(36-2)23(27)29-12-16)32-24(33-22)15-3-5-17(26)6-4-15/h3-7,9,11-12,18H,8,10,13H2,1-2H3,(H2,27,29)(H,32,33)(H,28,30,31).
What are the key properties of 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone?
1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 488.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 66591307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).