3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine

C29H24N6O3S — CID 134307648

IUPAC3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(-c2c(Nc3nc(OC)ns3)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2OC)cc1
InChIInChI=1S/C29H24N6O3S/c1-36-21-16-14-19(15-17-21)23-25(31-29-32-28(38-3)34-39-29)30-26-22(18-10-6-4-7-11-18)24(20-12-8-5-9-13-20)33-35(26)27(23)37-2/h4-17H,1-3H3,(H,30,31,32,34)
InChIKeyIQSXLDRBACZPGT-UHFFFAOYSA-N
MW536.62 g/mol
LogP6.35
Rot. Bonds8

About 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine

3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine (PubChem CID 134307648) has the molecular formula C29H24N6O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine
PubChem CID134307648
Molecular FormulaC29H24N6O3S
Molecular Weight536.62 g/mol
Exact Mass536.16
IUPAC Name3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(-c2c(Nc3nc(OC)ns3)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2OC)cc1
InChIInChI=1S/C29H24N6O3S/c1-36-21-16-14-19(15-17-21)23-25(31-29-32-28(38-3)34-39-29)30-26-22(18-10-6-4-7-11-18)24(20-12-8-5-9-13-20)33-35(26)27(23)37-2/h4-17H,1-3H3,(H,30,31,32,34)
InChIKeyIQSXLDRBACZPGT-UHFFFAOYSA-N
XLogP6.35
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine (CID 134307648) is 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine is COc1ccc(-c2c(Nc3nc(OC)ns3)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2OC)cc1.
What is the InChIKey of 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine?
The InChIKey is IQSXLDRBACZPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3S/c1-36-21-16-14-19(15-17-21)23-25(31-29-32-28(38-3)34-39-29)30-26-22(18-10-6-4-7-11-18)24(20-12-8-5-9-13-20)33-35(26)27(23)37-2/h4-17H,1-3H3,(H,30,31,32,34).
What are the key properties of 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine?
3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine has a molecular weight of 536.62 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 134307648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).