(2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one

C24H25BrFN7O2 — CID 70217086

IUPAC(2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H25BrFN7O2/c1-13(34)24(35)32-6-4-17(5-7-32)28-12-20-21(25)22(27)33-23(31-20)18(11-30-33)15-8-14-9-16(26)2-3-19(14)29-10-15/h2-3,8-11,13,17,28,34H,4-7,12,27H2,1H3/t13-/m0/s1
InChIKeyIWQHREMLFXCFKK-ZDUSSCGKSA-N
MW542.41 g/mol
LogP2.89
Rot. Bonds5

About (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 70217086) has the molecular formula C24H25BrFN7O2 and a molecular weight of 542.41 g/mol. Its IUPAC name is (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID70217086
Molecular FormulaC24H25BrFN7O2
Molecular Weight542.41 g/mol
Exact Mass541.12
IUPAC Name(2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H25BrFN7O2/c1-13(34)24(35)32-6-4-17(5-7-32)28-12-20-21(25)22(27)33-23(31-20)18(11-30-33)15-8-14-9-16(26)2-3-19(14)29-10-15/h2-3,8-11,13,17,28,34H,4-7,12,27H2,1H3/t13-/m0/s1
InChIKeyIWQHREMLFXCFKK-ZDUSSCGKSA-N
XLogP2.89
TPSA121.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.41
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one (CID 70217086) is (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is IWQHREMLFXCFKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25BrFN7O2/c1-13(34)24(35)32-6-4-17(5-7-32)28-12-20-21(25)22(27)33-23(31-20)18(11-30-33)15-8-14-9-16(26)2-3-19(14)29-10-15/h2-3,8-11,13,17,28,34H,4-7,12,27H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 542.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 70217086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).