(2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol

C16H22BrN5O2 — CID 155124159

IUPAC(2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C
InChIInChI=1S/C16H22BrN5O2/c1-4-10(8-23)21-15-13(7-20-16(18)22-15)24-12-5-14(17)19-6-11(12)9(2)3/h5-7,9-10,23H,4,8H2,1-3H3,(H3,18,20,21,22)/t10-/m0/s1
InChIKeyLFYGPDQOVAJAJS-JTQLQIEISA-N
MW396.29 g/mol
LogP3.31
Rot. Bonds7

About (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol

(2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 155124159) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID155124159
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Name(2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C
InChIInChI=1S/C16H22BrN5O2/c1-4-10(8-23)21-15-13(7-20-16(18)22-15)24-12-5-14(17)19-6-11(12)9(2)3/h5-7,9-10,23H,4,8H2,1-3H3,(H3,18,20,21,22)/t10-/m0/s1
InChIKeyLFYGPDQOVAJAJS-JTQLQIEISA-N
XLogP3.31
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol (CID 155124159) is (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C.
What is the InChIKey of (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is LFYGPDQOVAJAJS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-4-10(8-23)21-15-13(7-20-16(18)22-15)24-12-5-14(17)19-6-11(12)9(2)3/h5-7,9-10,23H,4,8H2,1-3H3,(H3,18,20,21,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol?
(2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 396.29 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 155124159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).