3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

C20H20N6O — CID 138682597

IUPAC3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(CNCc3ccn[nH]3)cc2)no1
InChIInChI=1S/C20H20N6O/c21-20-18(2-1-8-23-20)19-11-17(26-27-19)10-14-3-5-15(6-4-14)12-22-13-16-7-9-24-25-16/h1-9,11,22H,10,12-13H2,(H2,21,23)(H,24,25)
InChIKeyKHHHRDCJFIPHBA-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.92
Rot. Bonds7

About 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 138682597) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID138682597
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(CNCc3ccn[nH]3)cc2)no1
InChIInChI=1S/C20H20N6O/c21-20-18(2-1-8-23-20)19-11-17(26-27-19)10-14-3-5-15(6-4-14)12-22-13-16-7-9-24-25-16/h1-9,11,22H,10,12-13H2,(H2,21,23)(H,24,25)
InChIKeyKHHHRDCJFIPHBA-UHFFFAOYSA-N
XLogP2.92
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (CID 138682597) is 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncccc1-c1cc(Cc2ccc(CNCc3ccn[nH]3)cc2)no1.
What is the InChIKey of 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is KHHHRDCJFIPHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c21-20-18(2-1-8-23-20)19-11-17(26-27-19)10-14-3-5-15(6-4-14)12-22-13-16-7-9-24-25-16/h1-9,11,22H,10,12-13H2,(H2,21,23)(H,24,25).
What are the key properties of 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 360.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 138682597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).