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 66739962

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(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H27BrFN7O2/c1-14(36-2)25(35)33-7-5-18(6-8-33)29-13-21-22(26)23(28)34-24(32-21)19(12-31-34)16-9-15-10-17(27)3-4-20(15)30-11-16/h3-4,9-12,14,18,29H,5-8,13,28H2,1-2H3
InChIKeySIXNSVBDRCSMSA-UHFFFAOYSA-N
MW556.44 g/mol
LogP3.54
Rot. Bonds6

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 66739962) 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 CID66739962
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(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H27BrFN7O2/c1-14(36-2)25(35)33-7-5-18(6-8-33)29-13-21-22(26)23(28)34-24(32-21)19(12-31-34)16-9-15-10-17(27)3-4-20(15)30-11-16/h3-4,9-12,14,18,29H,5-8,13,28H2,1-2H3
InChIKeySIXNSVBDRCSMSA-UHFFFAOYSA-N
XLogP3.54
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 66739962) 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(NCc2nc3c(-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 SIXNSVBDRCSMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN7O2/c1-14(36-2)25(35)33-7-5-18(6-8-33)29-13-21-22(26)23(28)34-24(32-21)19(12-31-34)16-9-15-10-17(27)3-4-20(15)30-11-16/h3-4,9-12,14,18,29H,5-8,13,28H2,1-2H3.
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 3.54, 6 rotatable bonds, 2 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 66739962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).