5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine

C24H25BrN6O2S — CID 11284129

IUPAC5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C24H25BrN6O2S/c25-21-15-27-31-23(14-22(30-24(21)31)28-17-8-6-16(26)7-9-17)29-18-10-12-20(13-11-18)34(32,33)19-4-2-1-3-5-19/h1-5,10-17,29H,6-9,26H2,(H,28,30)
InChIKeyGZVRXEGFMOGBKP-UHFFFAOYSA-N
MW541.48 g/mol
LogP4.75
Rot. Bonds6

About 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 11284129) has the molecular formula C24H25BrN6O2S and a molecular weight of 541.48 g/mol. Its IUPAC name is 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID11284129
Molecular FormulaC24H25BrN6O2S
Molecular Weight541.48 g/mol
Exact Mass540.09
IUPAC Name5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C24H25BrN6O2S/c25-21-15-27-31-23(14-22(30-24(21)31)28-17-8-6-16(26)7-9-17)29-18-10-12-20(13-11-18)34(32,33)19-4-2-1-3-5-19/h1-5,10-17,29H,6-9,26H2,(H,28,30)
InChIKeyGZVRXEGFMOGBKP-UHFFFAOYSA-N
XLogP4.75
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 11284129) is 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine is NC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is GZVRXEGFMOGBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O2S/c25-21-15-27-31-23(14-22(30-24(21)31)28-17-8-6-16(26)7-9-17)29-18-10-12-20(13-11-18)34(32,33)19-4-2-1-3-5-19/h1-5,10-17,29H,6-9,26H2,(H,28,30).
What are the key properties of 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 541.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 11284129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).