4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine

C29H33BrN8O4 — CID 167647897

IUPAC4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine
SMILESCOc1cc(Oc2cnc(C)nc2N)c(Br)cn1.Cc1ncc(Oc2cc(C#CC(C)(C)O)ncc2C(C)C)c(N)n1
InChIInChI=1S/C18H22N4O2.C11H11BrN4O2/c1-11(2)14-9-21-13(6-7-18(4,5)23)8-15(14)24-16-10-20-12(3)22-17(16)19;1-6-14-5-9(11(13)16-6)18-8-3-10(17-2)15-4-7(8)12/h8-11,23H,1-5H3,(H2,19,20,22);3-5H,1-2H3,(H2,13,14,16)
InChIKeyQDLFARZBNSEJJI-UHFFFAOYSA-N
MW637.54 g/mol
LogP5.13
Rot. Bonds6

About 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine

4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine (PubChem CID 167647897) has the molecular formula C29H33BrN8O4 and a molecular weight of 637.54 g/mol. Its IUPAC name is 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine
PubChem CID167647897
Molecular FormulaC29H33BrN8O4
Molecular Weight637.54 g/mol
Exact Mass636.18
IUPAC Name4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine
SMILESCOc1cc(Oc2cnc(C)nc2N)c(Br)cn1.Cc1ncc(Oc2cc(C#CC(C)(C)O)ncc2C(C)C)c(N)n1
InChIInChI=1S/C18H22N4O2.C11H11BrN4O2/c1-11(2)14-9-21-13(6-7-18(4,5)23)8-15(14)24-16-10-20-12(3)22-17(16)19;1-6-14-5-9(11(13)16-6)18-8-3-10(17-2)15-4-7(8)12/h8-11,23H,1-5H3,(H2,19,20,22);3-5H,1-2H3,(H2,13,14,16)
InChIKeyQDLFARZBNSEJJI-UHFFFAOYSA-N
XLogP5.13
TPSA177.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.54
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?
The IUPAC name of 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine (CID 167647897) is 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?
The canonical SMILES for 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine is COc1cc(Oc2cnc(C)nc2N)c(Br)cn1.Cc1ncc(Oc2cc(C#CC(C)(C)O)ncc2C(C)C)c(N)n1.
What is the InChIKey of 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?
The InChIKey is QDLFARZBNSEJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C11H11BrN4O2/c1-11(2)14-9-21-13(6-7-18(4,5)23)8-15(14)24-16-10-20-12(3)22-17(16)19;1-6-14-5-9(11(13)16-6)18-8-3-10(17-2)15-4-7(8)12/h8-11,23H,1-5H3,(H2,19,20,22);3-5H,1-2H3,(H2,13,14,16).
What are the key properties of 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?
4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine has a molecular weight of 637.54 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-2-methylpyrimidin-5-yl)oxy-5-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;5-[(5-bromo-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 167647897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).