3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

C30H37Br2ClFN9O4 — CID 167633513

IUPAC3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C.Cn1c(Cl)nc2c(c(Br)nn2C2CCCCO2)c1=O
InChIInChI=1S/C19H25BrFN5O2.C11H12BrClN4O2/c1-10-9-11-6-7-12(15(10)21)25(11)19-22-17-14(18(27)24(19)2)16(20)23-26(17)13-5-3-4-8-28-13;1-16-10(18)7-8(12)15-17(9(7)14-11(16)13)6-4-2-3-5-19-6/h10-13,15H,3-9H2,1-2H3;6H,2-5H2,1H3/t10-,11+,12-,13?,15+;/m0./s1
InChIKeyODJACYBABQNEJO-DLMWDIJASA-N
MW801.94 g/mol
LogP5.55
Rot. Bonds3

About 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167633513) has the molecular formula C30H37Br2ClFN9O4 and a molecular weight of 801.94 g/mol. Its IUPAC name is 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167633513
Molecular FormulaC30H37Br2ClFN9O4
Molecular Weight801.94 g/mol
Exact Mass799.10
IUPAC Name3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C.Cn1c(Cl)nc2c(c(Br)nn2C2CCCCO2)c1=O
InChIInChI=1S/C19H25BrFN5O2.C11H12BrClN4O2/c1-10-9-11-6-7-12(15(10)21)25(11)19-22-17-14(18(27)24(19)2)16(20)23-26(17)13-5-3-4-8-28-13;1-16-10(18)7-8(12)15-17(9(7)14-11(16)13)6-4-2-3-5-19-6/h10-13,15H,3-9H2,1-2H3;6H,2-5H2,1H3/t10-,11+,12-,13?,15+;/m0./s1
InChIKeyODJACYBABQNEJO-DLMWDIJASA-N
XLogP5.55
TPSA127.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.94
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (CID 167633513) is 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is C[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C.Cn1c(Cl)nc2c(c(Br)nn2C2CCCCO2)c1=O.
What is the InChIKey of 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ODJACYBABQNEJO-DLMWDIJASA-N. The full InChI is InChI=1S/C19H25BrFN5O2.C11H12BrClN4O2/c1-10-9-11-6-7-12(15(10)21)25(11)19-22-17-14(18(27)24(19)2)16(20)23-26(17)13-5-3-4-8-28-13;1-16-10(18)7-8(12)15-17(9(7)14-11(16)13)6-4-2-3-5-19-6/h10-13,15H,3-9H2,1-2H3;6H,2-5H2,1H3/t10-,11+,12-,13?,15+;/m0./s1.
What are the key properties of 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 801.94 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one;3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167633513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).