N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide

C22H24BrN7O2S — CID 58173404

IUPACN-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C22H24BrN7O2S/c1-33(31,32)27-11-14-6-8-29(9-7-14)22-19(23)20(24)30-21(28-22)17(13-26-30)16-10-15-4-2-3-5-18(15)25-12-16/h2-5,10,12-14,27H,6-9,11,24H2,1H3
InChIKeyNIWYKBVQARXJHJ-UHFFFAOYSA-N
MW530.45 g/mol
LogP3.05
Rot. Bonds5

About N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide

N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 58173404) has the molecular formula C22H24BrN7O2S and a molecular weight of 530.45 g/mol. Its IUPAC name is N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide
PubChem CID58173404
Molecular FormulaC22H24BrN7O2S
Molecular Weight530.45 g/mol
Exact Mass529.09
IUPAC NameN-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C22H24BrN7O2S/c1-33(31,32)27-11-14-6-8-29(9-7-14)22-19(23)20(24)30-21(28-22)17(13-26-30)16-10-15-4-2-3-5-18(15)25-12-16/h2-5,10,12-14,27H,6-9,11,24H2,1H3
InChIKeyNIWYKBVQARXJHJ-UHFFFAOYSA-N
XLogP3.05
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide (CID 58173404) is N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is NIWYKBVQARXJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN7O2S/c1-33(31,32)27-11-14-6-8-29(9-7-14)22-19(23)20(24)30-21(28-22)17(13-26-30)16-10-15-4-2-3-5-18(15)25-12-16/h2-5,10,12-14,27H,6-9,11,24H2,1H3.
What are the key properties of N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide?
N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 530.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58173404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).