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

C45H46Br2FN13O — CID 91034092

IUPAC2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
SMILESCc1c(Br)c(CNC2CCN(C(=O)Cc3ccc4ncc(-c5cnn6c(N)c(Br)c(CNC7CCNCC7)nc56)cc4c3)CC2)nc2c(C3=CC4CC(F)=CC=C4N=C3)cnn12
InChIInChI=1S/C45H46Br2FN13O/c1-25-41(46)38(57-44-34(21-55-60(25)44)30-17-28-18-31(48)3-5-37(28)54-20-30)23-52-33-8-12-59(13-9-33)40(62)15-26-2-4-36-27(14-26)16-29(19-53-36)35-22-56-61-43(49)42(47)39(58-45(35)61)24-51-32-6-10-50-11-7-32/h2-5,14,16-17,19-22,28,32-33,50-52H,6-13,15,18,23-24,49H2,1H3
InChIKeyDVOUKXGYWSKFEW-UHFFFAOYSA-N
MW963.76 g/mol
LogP6.79
Rot. Bonds10

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

2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone (PubChem CID 91034092) has the molecular formula C45H46Br2FN13O and a molecular weight of 963.76 g/mol. Its IUPAC name is 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
PubChem CID91034092
Molecular FormulaC45H46Br2FN13O
Molecular Weight963.76 g/mol
Exact Mass961.23
IUPAC Name2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
SMILESCc1c(Br)c(CNC2CCN(C(=O)Cc3ccc4ncc(-c5cnn6c(N)c(Br)c(CNC7CCNCC7)nc56)cc4c3)CC2)nc2c(C3=CC4CC(F)=CC=C4N=C3)cnn12
InChIInChI=1S/C45H46Br2FN13O/c1-25-41(46)38(57-44-34(21-55-60(25)44)30-17-28-18-31(48)3-5-37(28)54-20-30)23-52-33-8-12-59(13-9-33)40(62)15-26-2-4-36-27(14-26)16-29(19-53-36)35-22-56-61-43(49)42(47)39(58-45(35)61)24-51-32-6-10-50-11-7-32/h2-5,14,16-17,19-22,28,32-33,50-52H,6-13,15,18,23-24,49H2,1H3
InChIKeyDVOUKXGYWSKFEW-UHFFFAOYSA-N
XLogP6.79
TPSA168.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.76
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Related Compounds

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
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-{1-(2-Aminoacetyl)piperidin-4-ylamino}-4-{3-isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67501608
US9796741, cmp No. 101
CID 118323747
(2S,4R)-1-(2-(3-acetyl-5-(2-(aminomethyl) pyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623497
US11407738, Cmpd No. 522
CID 126624026
(2S,4R)-1-(2-(3-acetyl-5-(quinazolin-6-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642864
(2S,4R)-N-(6-bromopyridin-2-yl)-4-fluoro-1-(2-(3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl) pyrrolidine-2-carboxamide
CID 126642894
1-(2-((2S,4R)-2-((6-bromopyridin-2-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-N-methyl-5-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide
CID 126643008

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone (CID 91034092) is 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone is Cc1c(Br)c(CNC2CCN(C(=O)Cc3ccc4ncc(-c5cnn6c(N)c(Br)c(CNC7CCNCC7)nc56)cc4c3)CC2)nc2c(C3=CC4CC(F)=CC=C4N=C3)cnn12.
What is the InChIKey of 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is DVOUKXGYWSKFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46Br2FN13O/c1-25-41(46)38(57-44-34(21-55-60(25)44)30-17-28-18-31(48)3-5-37(28)54-20-30)23-52-33-8-12-59(13-9-33)40(62)15-26-2-4-36-27(14-26)16-29(19-53-36)35-22-56-61-43(49)42(47)39(58-45(35)61)24-51-32-6-10-50-11-7-32/h2-5,14,16-17,19-22,28,32-33,50-52H,6-13,15,18,23-24,49H2,1H3.
What are the key properties of 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone?
2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 963.76 g/mol, XLogP of 6.79, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 91034092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).