(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane

C19H22N6O — CID 99946385

IUPAC(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
SMILESc1ccc(-c2ncc(CN3CCCO[C@@H](Cn4cccn4)C3)cn2)nc1
InChIInChI=1S/C19H22N6O/c1-2-6-20-18(5-1)19-21-11-16(12-22-19)13-24-8-4-10-26-17(14-24)15-25-9-3-7-23-25/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2/t17-/m1/s1
InChIKeyMTBQGQNPFSOFTF-QGZVFWFLSA-N
MW350.43 g/mol
LogP2.03
Rot. Bonds5

About (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane

(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane (PubChem CID 99946385) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
PubChem CID99946385
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
SMILESc1ccc(-c2ncc(CN3CCCO[C@@H](Cn4cccn4)C3)cn2)nc1
InChIInChI=1S/C19H22N6O/c1-2-6-20-18(5-1)19-21-11-16(12-22-19)13-24-8-4-10-26-17(14-24)15-25-9-3-7-23-25/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2/t17-/m1/s1
InChIKeyMTBQGQNPFSOFTF-QGZVFWFLSA-N
XLogP2.03
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane with MolForge

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Related Compounds

(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 99933659
4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77083956
3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 77094773
4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77090133
2-pyridin-2-yl-5-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]pyrimidine
CID 99930503
3-[[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzamide
CID 95299116
(2R)-4-[(5-methylpyrazin-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95279141
4-[[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzonitrile
CID 95277532
5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridin-2-ylpyrimidine
CID 99950359
(3R,4R)-4-amino-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-3-ol
CID 70769986
(2S)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95281618
5-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-2-pyridin-2-ylpyridine
CID 136548930

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane?
The IUPAC name of (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane (CID 99946385) is (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane?
The canonical SMILES for (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane is c1ccc(-c2ncc(CN3CCCO[C@@H](Cn4cccn4)C3)cn2)nc1.
What is the InChIKey of (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane?
The InChIKey is MTBQGQNPFSOFTF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N6O/c1-2-6-20-18(5-1)19-21-11-16(12-22-19)13-24-8-4-10-26-17(14-24)15-25-9-3-7-23-25/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2/t17-/m1/s1.
What are the key properties of (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane?
(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane has a molecular weight of 350.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 99946385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).