1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone

C45H44Br2FN13O — CID 91249394

IUPAC1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone
SMILESCc1c(Br)c(CNC2CCNCC2)nc2c(-c3cnc4ccc(CC(=O)N5CCC(NCc6nc7c(-c8cnc9ccc(F)cc9c8)cnn7c(N)c6Br)CC5)cc4c3)cnn12
InChIInChI=1S/C45H44Br2FN13O/c1-25-41(46)38(23-51-32-6-10-50-11-7-32)57-44-34(21-55-60(25)44)29-16-27-14-26(2-4-36(27)53-19-29)15-40(62)59-12-8-33(9-13-59)52-24-39-42(47)43(49)61-45(58-39)35(22-56-61)30-17-28-18-31(48)3-5-37(28)54-20-30/h2-5,14,16-22,32-33,50-52H,6-13,15,23-24,49H2,1H3
InChIKeyRJCCDVRDIQWPTC-UHFFFAOYSA-N
MW961.74 g/mol
LogP6.92
Rot. Bonds10

About 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone

1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone (PubChem CID 91249394) has the molecular formula C45H44Br2FN13O and a molecular weight of 961.74 g/mol. Its IUPAC name is 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone
PubChem CID91249394
Molecular FormulaC45H44Br2FN13O
Molecular Weight961.74 g/mol
Exact Mass959.21
IUPAC Name1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone
SMILESCc1c(Br)c(CNC2CCNCC2)nc2c(-c3cnc4ccc(CC(=O)N5CCC(NCc6nc7c(-c8cnc9ccc(F)cc9c8)cnn7c(N)c6Br)CC5)cc4c3)cnn12
InChIInChI=1S/C45H44Br2FN13O/c1-25-41(46)38(23-51-32-6-10-50-11-7-32)57-44-34(21-55-60(25)44)29-16-27-14-26(2-4-36(27)53-19-29)15-40(62)59-12-8-33(9-13-59)52-24-39-42(47)43(49)61-45(58-39)35(22-56-61)30-17-28-18-31(48)3-5-37(28)54-20-30/h2-5,14,16-22,32-33,50-52H,6-13,15,23-24,49H2,1H3
InChIKeyRJCCDVRDIQWPTC-UHFFFAOYSA-N
XLogP6.92
TPSA168.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.74
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone with MolForge

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Related Compounds

2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-Fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137639212
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
4-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzamide
CID 137657796
N-(6-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)quinoline-4-carboxamide
CID 90246021
N-(6-(4-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)quinoline-4-carboxamide
CID 118538932
N-(6-(1-(1-(2-cyanoethyl) piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 136214279
1'-methyl-5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 57403297
2-fluoro-N-methyl-4-[3-[1-[2-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137636528
2-[[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2,6-dimethylphenyl)-5-fluoroquinazolin-4-one
CID 145983808

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone?
The IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone (CID 91249394) is 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone?
The canonical SMILES for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone is Cc1c(Br)c(CNC2CCNCC2)nc2c(-c3cnc4ccc(CC(=O)N5CCC(NCc6nc7c(-c8cnc9ccc(F)cc9c8)cnn7c(N)c6Br)CC5)cc4c3)cnn12.
What is the InChIKey of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone?
The InChIKey is RJCCDVRDIQWPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44Br2FN13O/c1-25-41(46)38(23-51-32-6-10-50-11-7-32)57-44-34(21-55-60(25)44)29-16-27-14-26(2-4-36(27)53-19-29)15-40(62)59-12-8-33(9-13-59)52-24-39-42(47)43(49)61-45(58-39)35(22-56-61)30-17-28-18-31(48)3-5-37(28)54-20-30/h2-5,14,16-22,32-33,50-52H,6-13,15,23-24,49H2,1H3.
What are the key properties of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone?
1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone has a molecular weight of 961.74 g/mol, XLogP of 6.92, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone is sourced from PubChem (CID 91249394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).