(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine

C20H28N4O2 — CID 128968973

IUPAC(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2ccc(N3CCOCC3)cc2)cn1
InChIInChI=1S/C20H28N4O2/c1-23-15-17(14-22-23)20-19(3-2-10-26-20)21-13-16-4-6-18(7-5-16)24-8-11-25-12-9-24/h4-7,14-15,19-21H,2-3,8-13H2,1H3/t19-,20+/m0/s1
InChIKeyCNBLZYYMUVPCTP-VQTJNVASSA-N
MW356.47 g/mol
LogP2.27
Rot. Bonds5

About (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine

(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine (PubChem CID 128968973) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine
PubChem CID128968973
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2ccc(N3CCOCC3)cc2)cn1
InChIInChI=1S/C20H28N4O2/c1-23-15-17(14-22-23)20-19(3-2-10-26-20)21-13-16-4-6-18(7-5-16)24-8-11-25-12-9-24/h4-7,14-15,19-21H,2-3,8-13H2,1H3/t19-,20+/m0/s1
InChIKeyCNBLZYYMUVPCTP-VQTJNVASSA-N
XLogP2.27
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129007096
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129336378
(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001325
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine
CID 128967215
(2R,3S)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001673
(2R,3S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129005833
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129342159
1-benzyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]piperidin-4-amine
CID 129007166
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-1-[(2S)-oxolan-2-yl]methanesulfonamide
CID 129333429
(2S,6R)-2,6-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]oxan-4-amine
CID 129338401
(2R,6R)-2,6-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]oxan-4-amine
CID 129338399

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine?
The IUPAC name of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine (CID 128968973) is (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine.
What is the SMILES notation for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine?
The canonical SMILES for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine is Cn1cc([C@H]2OCCC[C@@H]2NCc2ccc(N3CCOCC3)cc2)cn1.
What is the InChIKey of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine?
The InChIKey is CNBLZYYMUVPCTP-VQTJNVASSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-23-15-17(14-22-23)20-19(3-2-10-26-20)21-13-16-4-6-18(7-5-16)24-8-11-25-12-9-24/h4-7,14-15,19-21H,2-3,8-13H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine?
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine has a molecular weight of 356.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine is sourced from PubChem (CID 128968973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).