(1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine

C21H27N5O — CID 100706227

IUPAC(1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine
SMILESCn1cc(-c2cccc(CN[C@@H](c3nccn3C)C3CCOCC3)c2)cn1
InChIInChI=1S/C21H27N5O/c1-25-9-8-22-21(25)20(17-6-10-27-11-7-17)23-13-16-4-3-5-18(12-16)19-14-24-26(2)15-19/h3-5,8-9,12,14-15,17,20,23H,6-7,10-11,13H2,1-2H3/t20-/m1/s1
InChIKeyFUQVDCLSLJCPAP-HXUWFJFHSA-N
MW365.48 g/mol
LogP3.08
Rot. Bonds6

About (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine

(1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine (PubChem CID 100706227) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine
PubChem CID100706227
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine
SMILESCn1cc(-c2cccc(CN[C@@H](c3nccn3C)C3CCOCC3)c2)cn1
InChIInChI=1S/C21H27N5O/c1-25-9-8-22-21(25)20(17-6-10-27-11-7-17)23-13-16-4-3-5-18(12-16)19-14-24-26(2)15-19/h3-5,8-9,12,14-15,17,20,23H,6-7,10-11,13H2,1-2H3/t20-/m1/s1
InChIKeyFUQVDCLSLJCPAP-HXUWFJFHSA-N
XLogP3.08
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-N-[(1-methylbenzimidazol-5-yl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 129483407
4-[[[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]benzonitrile
CID 128976489
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 129483597
(1S)-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]methanamine
CID 129483872
(1S)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 129483478
N-[(2,4-dimethoxyphenyl)methyl]-1-(1-methylimidazol-2-yl)-1-(oxan-4-yl)methanamine
CID 128976525
2-cyclopropyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 133411504
4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 128969600
1-(1-ethylpyrazol-4-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine
CID 154751737
3-fluoro-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzenesulfonamide
CID 128975568
1-(1-ethylimidazol-2-yl)-N-(1H-indazol-6-ylmethyl)-1-(oxan-4-yl)methanamine
CID 128976689
5-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-2-amine
CID 133411690

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine?
The IUPAC name of (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine (CID 100706227) is (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine.
What is the SMILES notation for (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine?
The canonical SMILES for (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine is Cn1cc(-c2cccc(CN[C@@H](c3nccn3C)C3CCOCC3)c2)cn1.
What is the InChIKey of (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine?
The InChIKey is FUQVDCLSLJCPAP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N5O/c1-25-9-8-22-21(25)20(17-6-10-27-11-7-17)23-13-16-4-3-5-18(12-16)19-14-24-26(2)15-19/h3-5,8-9,12,14-15,17,20,23H,6-7,10-11,13H2,1-2H3/t20-/m1/s1.
What are the key properties of (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine?
(1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine has a molecular weight of 365.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-methylimidazol-2-yl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 100706227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).