3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide

C21H26BrCl2N5O2 — CID 22617884

IUPAC3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide
SMILESBr.Cc1cc(NCCNC2CCOCC2)n2nc(C)c(-c3c(Cl)cc(O)cc3Cl)c2n1
InChIInChI=1S/C21H25Cl2N5O2.BrH/c1-12-9-18(25-6-5-24-14-3-7-30-8-4-14)28-21(26-12)19(13(2)27-28)20-16(22)10-15(29)11-17(20)23;/h9-11,14,24-25,29H,3-8H2,1-2H3;1H
InChIKeyOCZIQLGIXACYBL-UHFFFAOYSA-N
MW531.28 g/mol
LogP4.78
Rot. Bonds6

About 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide

3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide (PubChem CID 22617884) has the molecular formula C21H26BrCl2N5O2 and a molecular weight of 531.28 g/mol. Its IUPAC name is 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide.

Molecular Properties

Compound Name3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide
PubChem CID22617884
Molecular FormulaC21H26BrCl2N5O2
Molecular Weight531.28 g/mol
Exact Mass529.06
IUPAC Name3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide
SMILESBr.Cc1cc(NCCNC2CCOCC2)n2nc(C)c(-c3c(Cl)cc(O)cc3Cl)c2n1
InChIInChI=1S/C21H25Cl2N5O2.BrH/c1-12-9-18(25-6-5-24-14-3-7-30-8-4-14)28-21(26-12)19(13(2)27-28)20-16(22)10-15(29)11-17(20)23;/h9-11,14,24-25,29H,3-8H2,1-2H3;1H
InChIKeyOCZIQLGIXACYBL-UHFFFAOYSA-N
XLogP4.78
TPSA83.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.28
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide?
The IUPAC name of 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide (CID 22617884) is 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide.
What is the SMILES notation for 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide?
The canonical SMILES for 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide is Br.Cc1cc(NCCNC2CCOCC2)n2nc(C)c(-c3c(Cl)cc(O)cc3Cl)c2n1.
What is the InChIKey of 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide?
The InChIKey is OCZIQLGIXACYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2.BrH/c1-12-9-18(25-6-5-24-14-3-7-30-8-4-14)28-21(26-12)19(13(2)27-28)20-16(22)10-15(29)11-17(20)23;/h9-11,14,24-25,29H,3-8H2,1-2H3;1H.
What are the key properties of 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide?
3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide has a molecular weight of 531.28 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[2,5-dimethyl-7-[2-(oxan-4-ylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol;hydrobromide is sourced from PubChem (CID 22617884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).