6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)

C95H111Br2Cl2F2N35S — CID 159857282

IUPAC6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)
SMILESCn1cc(-c2cnn3c(N)c(Cl)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCCC4)nc23)cn1.Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCCCS4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCNC4)nc23)c1
InChIInChI=1S/C16H18BrN5S.2C16H19ClN6.2C16H19FN6.C15H17BrN6/c1-21-6-5-10(9-21)11-8-19-22-15(18)13(17)14(20-16(11)22)12-4-2-3-7-23-12;4*1-22-9-11(7-19-22)12-8-20-23-15(18)13(17)14(21-16(12)23)10-5-3-2-4-6-10;1-21-5-3-10(8-21)11-7-19-22-14(17)12(16)13(20-15(11)22)9-2-4-18-6-9/h5-6,8-9,12H,2-4,7,18H2,1H3;4*7-10H,2-6,18H2,1H3;3,5,7-9,18H,2,4,6,17H2,1H3
InChIKeyNQRMXFMWZPLYCL-UHFFFAOYSA-N
MW2043.95 g/mol
LogP18.82
Rot. Bonds12

About 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)

6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine) (PubChem CID 159857282) has the molecular formula C95H111Br2Cl2F2N35S and a molecular weight of 2043.95 g/mol. Its IUPAC name is 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine).

Molecular Properties

Compound Name6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)
PubChem CID159857282
Molecular FormulaC95H111Br2Cl2F2N35S
Molecular Weight2043.95 g/mol
Exact Mass2039.72
IUPAC Name6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)
SMILESCn1cc(-c2cnn3c(N)c(Cl)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCCC4)nc23)cn1.Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCCCS4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCNC4)nc23)c1
InChIInChI=1S/C16H18BrN5S.2C16H19ClN6.2C16H19FN6.C15H17BrN6/c1-21-6-5-10(9-21)11-8-19-22-15(18)13(17)14(20-16(11)22)12-4-2-3-7-23-12;4*1-22-9-11(7-19-22)12-8-20-23-15(18)13(17)14(21-16(12)23)10-5-3-2-4-6-10;1-21-5-3-10(8-21)11-7-19-22-14(17)12(16)13(20-15(11)22)9-2-4-18-6-9/h5-6,8-9,12H,2-4,7,18H2,1H3;4*7-10H,2-6,18H2,1H3;3,5,7-9,18H,2,4,6,17H2,1H3
InChIKeyNQRMXFMWZPLYCL-UHFFFAOYSA-N
XLogP18.82
TPSA430.43 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds12
Heavy Atoms137
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002043.95
LogP ≤ 518.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Analyze 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)?
The IUPAC name of 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine) (CID 159857282) is 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine).
What is the SMILES notation for 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)?
The canonical SMILES for 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine) is Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCCC4)nc23)cn1.Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCCCS4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCNC4)nc23)c1.
What is the InChIKey of 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)?
The InChIKey is NQRMXFMWZPLYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5S.2C16H19ClN6.2C16H19FN6.C15H17BrN6/c1-21-6-5-10(9-21)11-8-19-22-15(18)13(17)14(20-16(11)22)12-4-2-3-7-23-12;4*1-22-9-11(7-19-22)12-8-20-23-15(18)13(17)14(21-16(12)23)10-5-3-2-4-6-10;1-21-5-3-10(8-21)11-7-19-22-14(17)12(16)13(20-15(11)22)9-2-4-18-6-9/h5-6,8-9,12H,2-4,7,18H2,1H3;4*7-10H,2-6,18H2,1H3;3,5,7-9,18H,2,4,6,17H2,1H3.
What are the key properties of 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine)?
6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine) has a molecular weight of 2043.95 g/mol, XLogP of 18.82, 12 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-methylpyrrol-3-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(6-chloro-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine);bis(5-cyclohexyl-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine) is sourced from PubChem (CID 159857282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).