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4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C20H26N8O — CID 146112058

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C20H26N8O/c1-26(2)20-22-7-6-19(25-20)28-12-16(17(13-28)29-3)23-10-15-4-5-18(24-11-15)27-9-8-21-14-27/h4-9,11,14,16-17,23H,10,12-13H2,1-3H3/t16-,17+/m0/s1
InChIKeyBTYSGOMXPOTNMZ-DLBZAZTESA-N
MW394.48 g/mol
LogP1.12
Rot. Bonds7

About 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 146112058) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID146112058
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C20H26N8O/c1-26(2)20-22-7-6-19(25-20)28-12-16(17(13-28)29-3)23-10-15-4-5-18(24-11-15)27-9-8-21-14-27/h4-9,11,14,16-17,23H,10,12-13H2,1-3H3/t16-,17+/m0/s1
InChIKeyBTYSGOMXPOTNMZ-DLBZAZTESA-N
XLogP1.12
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 146112058) is 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is CO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NCc1ccc(-n2ccnc2)nc1.
What is the InChIKey of 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is BTYSGOMXPOTNMZ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26N8O/c1-26(2)20-22-7-6-19(25-20)28-12-16(17(13-28)29-3)23-10-15-4-5-18(24-11-15)27-9-8-21-14-27/h4-9,11,14,16-17,23H,10,12-13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 394.48 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 146112058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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