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

C25H27BrFN7O2 — CID 66739961

IUPAC1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CCC(N(C)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H27BrFN7O2/c1-14(36-3)25(35)33-8-6-18(7-9-33)32(2)24-21(26)22(28)34-23(31-24)19(13-30-34)16-10-15-11-17(27)4-5-20(15)29-12-16/h4-5,10-14,18H,6-9,28H2,1-3H3
InChIKeyOLRKIXRJIQQSBC-UHFFFAOYSA-N
MW556.44 g/mol
LogP3.89
Rot. Bonds5

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

1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one (PubChem CID 66739961) has the molecular formula C25H27BrFN7O2 and a molecular weight of 556.44 g/mol. Its IUPAC name is 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one
PubChem CID66739961
Molecular FormulaC25H27BrFN7O2
Molecular Weight556.44 g/mol
Exact Mass555.14
IUPAC Name1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CCC(N(C)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H27BrFN7O2/c1-14(36-3)25(35)33-8-6-18(7-9-33)32(2)24-21(26)22(28)34-23(31-24)19(13-30-34)16-10-15-11-17(27)4-5-20(15)29-12-16/h4-5,10-14,18H,6-9,28H2,1-3H3
InChIKeyOLRKIXRJIQQSBC-UHFFFAOYSA-N
XLogP3.89
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one?
The IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one (CID 66739961) is 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one?
The canonical SMILES for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one is COC(C)C(=O)N1CCC(N(C)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one?
The InChIKey is OLRKIXRJIQQSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN7O2/c1-14(36-3)25(35)33-8-6-18(7-9-33)32(2)24-21(26)22(28)34-23(31-24)19(13-30-34)16-10-15-11-17(27)4-5-20(15)29-12-16/h4-5,10-14,18H,6-9,28H2,1-3H3.
What are the key properties of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one?
1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one has a molecular weight of 556.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 66739961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).