6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C24H24BrN9 — CID 58173550

IUPAC6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nnc(C)n1C1CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H24BrN9/c1-14-30-31-15(2)33(14)18-7-9-32(10-8-18)24-21(25)22(26)34-23(29-24)19(13-28-34)17-11-16-5-3-4-6-20(16)27-12-17/h3-6,11-13,18H,7-10,26H2,1-2H3
InChIKeyVDYFRJBZFCSRBC-UHFFFAOYSA-N
MW518.42 g/mol
LogP4.34
Rot. Bonds3

About 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58173550) has the molecular formula C24H24BrN9 and a molecular weight of 518.42 g/mol. Its IUPAC name is 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58173550
Molecular FormulaC24H24BrN9
Molecular Weight518.42 g/mol
Exact Mass517.13
IUPAC Name6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nnc(C)n1C1CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H24BrN9/c1-14-30-31-15(2)33(14)18-7-9-32(10-8-18)24-21(25)22(26)34-23(29-24)19(13-28-34)17-11-16-5-3-4-6-20(16)27-12-17/h3-6,11-13,18H,7-10,26H2,1-2H3
InChIKeyVDYFRJBZFCSRBC-UHFFFAOYSA-N
XLogP4.34
TPSA103.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 58173550) is 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cc1nnc(C)n1C1CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VDYFRJBZFCSRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN9/c1-14-30-31-15(2)33(14)18-7-9-32(10-8-18)24-21(25)22(26)34-23(29-24)19(13-28-34)17-11-16-5-3-4-6-20(16)27-12-17/h3-6,11-13,18H,7-10,26H2,1-2H3.
What are the key properties of 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 518.42 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58173550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).