6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine

C23H22BrN9 — CID 58173543

IUPAC6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(C2CCC(Cc3nn[nH]n3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H22BrN9/c24-20-21(14-7-5-13(6-8-14)9-19-29-31-32-30-19)28-23-17(12-27-33(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h1-4,10-14H,5-9,25H2,(H,29,30,31,32)
InChIKeyHAKFTXQUSWLQQG-UHFFFAOYSA-N
MW504.40 g/mol
LogP4.32
Rot. Bonds4

About 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58173543) has the molecular formula C23H22BrN9 and a molecular weight of 504.40 g/mol. Its IUPAC name is 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58173543
Molecular FormulaC23H22BrN9
Molecular Weight504.40 g/mol
Exact Mass503.12
IUPAC Name6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(C2CCC(Cc3nn[nH]n3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H22BrN9/c24-20-21(14-7-5-13(6-8-14)9-19-29-31-32-30-19)28-23-17(12-27-33(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h1-4,10-14H,5-9,25H2,(H,29,30,31,32)
InChIKeyHAKFTXQUSWLQQG-UHFFFAOYSA-N
XLogP4.32
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 58173543) is 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(C2CCC(Cc3nn[nH]n3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HAKFTXQUSWLQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN9/c24-20-21(14-7-5-13(6-8-14)9-19-29-31-32-30-19)28-23-17(12-27-33(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h1-4,10-14H,5-9,25H2,(H,29,30,31,32).
What are the key properties of 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 504.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58173543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).