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

C22H21BrN10 — CID 58173463

IUPAC6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(N2CCC(Cc3nn[nH]n3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H21BrN10/c23-19-20(24)33-21(16(12-26-33)15-10-14-3-1-2-4-17(14)25-11-15)27-22(19)32-7-5-13(6-8-32)9-18-28-30-31-29-18/h1-4,10-13H,5-9,24H2,(H,28,29,30,31)
InChIKeyHJJOUNZJAUIMRZ-UHFFFAOYSA-N
MW505.38 g/mol
LogP3.26
Rot. Bonds4

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

6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58173463) has the molecular formula C22H21BrN10 and a molecular weight of 505.38 g/mol. Its IUPAC name is 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58173463
Molecular FormulaC22H21BrN10
Molecular Weight505.38 g/mol
Exact Mass504.11
IUPAC Name6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(N2CCC(Cc3nn[nH]n3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H21BrN10/c23-19-20(24)33-21(16(12-26-33)15-10-14-3-1-2-4-17(14)25-11-15)27-22(19)32-7-5-13(6-8-32)9-18-28-30-31-29-18/h1-4,10-13H,5-9,24H2,(H,28,29,30,31)
InChIKeyHJJOUNZJAUIMRZ-UHFFFAOYSA-N
XLogP3.26
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 58173463) is 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]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)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(N2CCC(Cc3nn[nH]n3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HJJOUNZJAUIMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN10/c23-19-20(24)33-21(16(12-26-33)15-10-14-3-1-2-4-17(14)25-11-15)27-22(19)32-7-5-13(6-8-32)9-18-28-30-31-29-18/h1-4,10-13H,5-9,24H2,(H,28,29,30,31).
What are the key properties of 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 505.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58173463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).