7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

C21H22BrN5O2S — CID 126495536

IUPAC7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(OCCCBr)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C21H22BrN5O2S/c1-13-19(16-6-5-15(9-17(16)28-3)29-8-4-7-22)20-18(30-13)11-23-21(26-20)25-14-10-24-27(2)12-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,25,26)
InChIKeyJNIGBZZJWSAIEC-UHFFFAOYSA-N
MW488.41 g/mol
LogP5.32
Rot. Bonds8

About 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 126495536) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID126495536
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC Name7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(OCCCBr)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C21H22BrN5O2S/c1-13-19(16-6-5-15(9-17(16)28-3)29-8-4-7-22)20-18(30-13)11-23-21(26-20)25-14-10-24-27(2)12-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,25,26)
InChIKeyJNIGBZZJWSAIEC-UHFFFAOYSA-N
XLogP5.32
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 126495536) is 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(OCCCBr)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.
What is the InChIKey of 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is JNIGBZZJWSAIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-13-19(16-6-5-15(9-17(16)28-3)29-8-4-7-22)20-18(30-13)11-23-21(26-20)25-14-10-24-27(2)12-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,25,26).
What are the key properties of 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 488.41 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 126495536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).