6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C24H27BrFN7O2S — CID 70217185

IUPAC6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)S(=O)(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H27BrFN7O2S/c1-14(2)36(34,35)32-7-5-18(6-8-32)28-13-21-22(25)23(27)33-24(31-21)19(12-30-33)16-9-15-10-17(26)3-4-20(15)29-11-16/h3-4,9-12,14,18,28H,5-8,13,27H2,1-2H3
InChIKeyAUCKBPHVMSXWIL-UHFFFAOYSA-N
MW576.50 g/mol
LogP3.72
Rot. Bonds6

About 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70217185) has the molecular formula C24H27BrFN7O2S and a molecular weight of 576.50 g/mol. Its IUPAC name is 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70217185
Molecular FormulaC24H27BrFN7O2S
Molecular Weight576.50 g/mol
Exact Mass575.11
IUPAC Name6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)S(=O)(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H27BrFN7O2S/c1-14(2)36(34,35)32-7-5-18(6-8-32)28-13-21-22(25)23(27)33-24(31-21)19(12-30-33)16-9-15-10-17(26)3-4-20(15)29-11-16/h3-4,9-12,14,18,28H,5-8,13,27H2,1-2H3
InChIKeyAUCKBPHVMSXWIL-UHFFFAOYSA-N
XLogP3.72
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 67494347
6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70217317
3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 91176957
N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide
CID 70215857
6-bromo-3-(6-fluoroquinolin-3-yl)-5-(4-methoxycyclohexyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 121408166
6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58173335
6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214255
5-(1-aminoethyl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 121366924
1-[4-[1-[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone;1-[4-[[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methylpiperidin-1-yl]ethanone;[4-[[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;(2S)-1-[4-[[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one;[4-[[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 159341936
1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one
CID 148943312
4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one
CID 90816696
5-[2-(1-cyclopropylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 46945747

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 70217185) is 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CC(C)S(=O)(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is AUCKBPHVMSXWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN7O2S/c1-14(2)36(34,35)32-7-5-18(6-8-32)28-13-21-22(25)23(27)33-24(31-21)19(12-30-33)16-9-15-10-17(26)3-4-20(15)29-11-16/h3-4,9-12,14,18,28H,5-8,13,27H2,1-2H3.
What are the key properties of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 576.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70217185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).