1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol

C18H18BrN7OS — CID 175805121

IUPAC1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)n1
InChIInChI=1S/C18H18BrN7OS/c1-9(2)16(27)12-5-3-4-10(21-12)6-26-7-13(24-25-26)15-17-14(11(19)8-28-17)22-18(20)23-15/h3-5,7-9,16,27H,6H2,1-2H3,(H2,20,22,23)
InChIKeyRDOQNUUXZHATEL-UHFFFAOYSA-N
MW460.36 g/mol
LogP3.43
Rot. Bonds5

About 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol

1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol (PubChem CID 175805121) has the molecular formula C18H18BrN7OS and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol
PubChem CID175805121
Molecular FormulaC18H18BrN7OS
Molecular Weight460.36 g/mol
Exact Mass459.05
IUPAC Name1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)n1
InChIInChI=1S/C18H18BrN7OS/c1-9(2)16(27)12-5-3-4-10(21-12)6-26-7-13(24-25-26)15-17-14(11(19)8-28-17)22-18(20)23-15/h3-5,7-9,16,27H,6H2,1-2H3,(H2,20,22,23)
InChIKeyRDOQNUUXZHATEL-UHFFFAOYSA-N
XLogP3.43
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 164855055
CID 164855055
CID 164855089
CID 164855089
CID 164855100
CID 164855100
CID 164855101
CID 164855101
CID 164855150
CID 164855150
CID 164855166
CID 164855166
CID 168849823
CID 168849823
CID 175805168
CID 175805168
CID 176085169
CID 176085169
CID 176085209
CID 176085209
CID 145769223
CID 145769223
CID 163435893
CID 163435893

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol?
The IUPAC name of 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol (CID 175805121) is 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol is CC(C)C(O)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)n1.
What is the InChIKey of 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol?
The InChIKey is RDOQNUUXZHATEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7OS/c1-9(2)16(27)12-5-3-4-10(21-12)6-26-7-13(24-25-26)15-17-14(11(19)8-28-17)22-18(20)23-15/h3-5,7-9,16,27H,6H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol?
1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol has a molecular weight of 460.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropan-1-ol is sourced from PubChem (CID 175805121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).