(2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

C18H22BrN5O3S — CID 10389872

IUPAC(2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H22BrN5O3S/c1-11(2)15(10-25)22-16-8-17(24-18(23-16)14(19)9-20-24)21-12-4-6-13(7-5-12)28(3,26)27/h4-9,11,15,21,25H,10H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyQSNXSHVOSVVSFY-HNNXBMFYSA-N
MW468.38 g/mol
LogP3.07
Rot. Bonds7

About (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (PubChem CID 10389872) has the molecular formula C18H22BrN5O3S and a molecular weight of 468.38 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
PubChem CID10389872
Molecular FormulaC18H22BrN5O3S
Molecular Weight468.38 g/mol
Exact Mass467.06
IUPAC Name(2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H22BrN5O3S/c1-11(2)15(10-25)22-16-8-17(24-18(23-16)14(19)9-20-24)21-12-4-6-13(7-5-12)28(3,26)27/h4-9,11,15,21,25H,10H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyQSNXSHVOSVVSFY-HNNXBMFYSA-N
XLogP3.07
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (CID 10389872) is (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.
What is the InChIKey of (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The InChIKey is QSNXSHVOSVVSFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22BrN5O3S/c1-11(2)15(10-25)22-16-8-17(24-18(23-16)14(19)9-20-24)21-12-4-6-13(7-5-12)28(3,26)27/h4-9,11,15,21,25H,10H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol has a molecular weight of 468.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 10389872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).