1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one

C28H33BrFN7O3 — CID 91542304

IUPAC1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one
SMILESCCNc1c(Br)c(CNC2CCN(C(=O)C(O)C(C)(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C28H33BrFN7O3/c1-4-31-26-23(29)22(15-32-19-7-9-36(10-8-19)27(39)24(38)28(2,3)40)35-25-20(14-34-37(25)26)17-11-16-12-18(30)5-6-21(16)33-13-17/h5-6,11-14,19,24,31-32,38,40H,4,7-10,15H2,1-3H3
InChIKeyCJFIHNSPGUVQDS-UHFFFAOYSA-N
MW614.52 g/mol
LogP3.49
Rot. Bonds8

About 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one

1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one (PubChem CID 91542304) has the molecular formula C28H33BrFN7O3 and a molecular weight of 614.52 g/mol. Its IUPAC name is 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one
PubChem CID91542304
Molecular FormulaC28H33BrFN7O3
Molecular Weight614.52 g/mol
Exact Mass613.18
IUPAC Name1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one
SMILESCCNc1c(Br)c(CNC2CCN(C(=O)C(O)C(C)(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C28H33BrFN7O3/c1-4-31-26-23(29)22(15-32-19-7-9-36(10-8-19)27(39)24(38)28(2,3)40)35-25-20(14-34-37(25)26)17-11-16-12-18(30)5-6-21(16)33-13-17/h5-6,11-14,19,24,31-32,38,40H,4,7-10,15H2,1-3H3
InChIKeyCJFIHNSPGUVQDS-UHFFFAOYSA-N
XLogP3.49
TPSA127.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.52
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one with MolForge

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Related Compounds

US10759793, Example 36
CID 124125676
US10759793, Example 86
CID 124125723
US10759793, Example 22
CID 124125731
US10759793, Example 34
CID 124125855
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide
CID 44242285
1-[4-[7-fluoro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 49818788
1-[4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one
CID 49818943
cyclopropyl-[4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]methanone
CID 49818945
1-[4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 49819098
1-[4-[7-Fluoro-8-methyl-3-[(pyrazolo[1,5-a]pyrimidin-7-ylamino)methyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 49820711
1-[4-[5,7-difluoro-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 49820712
1-[4-[5,7-difluoro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 49820862

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one (CID 91542304) is 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one is CCNc1c(Br)c(CNC2CCN(C(=O)C(O)C(C)(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one?
The InChIKey is CJFIHNSPGUVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrFN7O3/c1-4-31-26-23(29)22(15-32-19-7-9-36(10-8-19)27(39)24(38)28(2,3)40)35-25-20(14-34-37(25)26)17-11-16-12-18(30)5-6-21(16)33-13-17/h5-6,11-14,19,24,31-32,38,40H,4,7-10,15H2,1-3H3.
What are the key properties of 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one?
1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one has a molecular weight of 614.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-bromo-7-(ethylamino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxy-3-methylbutan-1-one is sourced from PubChem (CID 91542304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).