(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine

C16H21BrN4O — CID 129472805

IUPAC(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine
SMILESC[C@@H](Cn1cc(Br)cn1)N[C@H]1CCCO[C@@H]1c1ccncc1
InChIInChI=1S/C16H21BrN4O/c1-12(10-21-11-14(17)9-19-21)20-15-3-2-8-22-16(15)13-4-6-18-7-5-13/h4-7,9,11-12,15-16,20H,2-3,8,10H2,1H3/t12-,15-,16+/m0/s1
InChIKeyBNLRXLJETNPUCT-VBNZEHGJSA-N
MW365.28 g/mol
LogP2.94
Rot. Bonds5

About (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine

(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine (PubChem CID 129472805) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine
PubChem CID129472805
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine
SMILESC[C@@H](Cn1cc(Br)cn1)N[C@H]1CCCO[C@@H]1c1ccncc1
InChIInChI=1S/C16H21BrN4O/c1-12(10-21-11-14(17)9-19-21)20-15-3-2-8-22-16(15)13-4-6-18-7-5-13/h4-7,9,11-12,15-16,20H,2-3,8,10H2,1H3/t12-,15-,16+/m0/s1
InChIKeyBNLRXLJETNPUCT-VBNZEHGJSA-N
XLogP2.94
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine?
The IUPAC name of (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine (CID 129472805) is (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine?
The canonical SMILES for (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine is C[C@@H](Cn1cc(Br)cn1)N[C@H]1CCCO[C@@H]1c1ccncc1.
What is the InChIKey of (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine?
The InChIKey is BNLRXLJETNPUCT-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-12(10-21-11-14(17)9-19-21)20-15-3-2-8-22-16(15)13-4-6-18-7-5-13/h4-7,9,11-12,15-16,20H,2-3,8,10H2,1H3/t12-,15-,16+/m0/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine?
(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine has a molecular weight of 365.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine is sourced from PubChem (CID 129472805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).