2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C26H26BrFN4O — CID 126530990

IUPAC2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(Br)ccc2F)c1C
InChIInChI=1S/C26H26BrFN4O/c1-14-15(2)31-23-9-6-17(18-12-29-25(30-13-18)26(4,5)33)10-21(23)24(14)32-16(3)20-11-19(27)7-8-22(20)28/h6-13,16,33H,1-5H3,(H,31,32)/t16-/m1/s1
InChIKeyKCQMQVFKZPKPJX-MRXNPFEDSA-N
MW509.42 g/mol
LogP6.61
Rot. Bonds5

About 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126530990) has the molecular formula C26H26BrFN4O and a molecular weight of 509.42 g/mol. Its IUPAC name is 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126530990
Molecular FormulaC26H26BrFN4O
Molecular Weight509.42 g/mol
Exact Mass508.13
IUPAC Name2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(Br)ccc2F)c1C
InChIInChI=1S/C26H26BrFN4O/c1-14-15(2)31-23-9-6-17(18-12-29-25(30-13-18)26(4,5)33)10-21(23)24(14)32-16(3)20-11-19(27)7-8-22(20)28/h6-13,16,33H,1-5H3,(H,31,32)/t16-/m1/s1
InChIKeyKCQMQVFKZPKPJX-MRXNPFEDSA-N
XLogP6.61
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126530990) is 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(Br)ccc2F)c1C.
What is the InChIKey of 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is KCQMQVFKZPKPJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26BrFN4O/c1-14-15(2)31-23-9-6-17(18-12-29-25(30-13-18)26(4,5)33)10-21(23)24(14)32-16(3)20-11-19(27)7-8-22(20)28/h6-13,16,33H,1-5H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 509.42 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126530990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).