1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one

C26H28BrFN6O2 — CID 90694054

IUPAC1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one
SMILESCc1c(Br)c(CNC2CCN(C(=O)CC(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C26H28BrFN6O2/c1-15(35)9-24(36)33-7-5-20(6-8-33)29-14-23-25(27)16(2)34-26(32-23)21(13-31-34)18-10-17-11-19(28)3-4-22(17)30-12-18/h3-4,10-13,15,20,29,35H,5-9,14H2,1-2H3
InChIKeyLJBGRRCJRTZJCY-UHFFFAOYSA-N
MW555.45 g/mol
LogP4.01
Rot. Bonds6

About 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one

1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one (PubChem CID 90694054) has the molecular formula C26H28BrFN6O2 and a molecular weight of 555.45 g/mol. Its IUPAC name is 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one
PubChem CID90694054
Molecular FormulaC26H28BrFN6O2
Molecular Weight555.45 g/mol
Exact Mass554.14
IUPAC Name1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one
SMILESCc1c(Br)c(CNC2CCN(C(=O)CC(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C26H28BrFN6O2/c1-15(35)9-24(36)33-7-5-20(6-8-33)29-14-23-25(27)16(2)34-26(32-23)21(13-31-34)18-10-17-11-19(28)3-4-22(17)30-12-18/h3-4,10-13,15,20,29,35H,5-9,14H2,1-2H3
InChIKeyLJBGRRCJRTZJCY-UHFFFAOYSA-N
XLogP4.01
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-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-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-3-methoxypropanamide
CID 168290614
US10071079, Example 657
CID 132272508
US10071079, Example 705
CID 132272546
US10071079, Example 707
CID 132272549
US10071079, Example 709
CID 132272551
3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)propanamide
CID 168294212
2-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)acetamide
CID 168294729
1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 71462712

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one?
The IUPAC name of 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one (CID 90694054) is 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one.
What is the SMILES notation for 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one?
The canonical SMILES for 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one is Cc1c(Br)c(CNC2CCN(C(=O)CC(C)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one?
The InChIKey is LJBGRRCJRTZJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN6O2/c1-15(35)9-24(36)33-7-5-20(6-8-33)29-14-23-25(27)16(2)34-26(32-23)21(13-31-34)18-10-17-11-19(28)3-4-22(17)30-12-18/h3-4,10-13,15,20,29,35H,5-9,14H2,1-2H3.
What are the key properties of 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one?
1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one has a molecular weight of 555.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-bromo-3-(6-fluoroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 90694054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).