methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate

C20H21BrClN5O4 — CID 162667648

IUPACmethyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(Br)n(C)nc4c3=O)CC2)c(Cl)c1
InChIInChI=1S/C20H21BrClN5O4/c1-25-17(21)15-16(24-25)18(28)27(11-23-15)10-20(30)5-7-26(8-6-20)14-4-3-12(9-13(14)22)19(29)31-2/h3-4,9,11,30H,5-8,10H2,1-2H3
InChIKeySCXFEDGKAYSQJV-UHFFFAOYSA-N
MW510.78 g/mol
LogP2.36
Rot. Bonds4

About methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate

methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate (PubChem CID 162667648) has the molecular formula C20H21BrClN5O4 and a molecular weight of 510.78 g/mol. Its IUPAC name is methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate
PubChem CID162667648
Molecular FormulaC20H21BrClN5O4
Molecular Weight510.78 g/mol
Exact Mass509.05
IUPAC Namemethyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(Br)n(C)nc4c3=O)CC2)c(Cl)c1
InChIInChI=1S/C20H21BrClN5O4/c1-25-17(21)15-16(24-25)18(28)27(11-23-15)10-20(30)5-7-26(8-6-20)14-4-3-12(9-13(14)22)19(29)31-2/h3-4,9,11,30H,5-8,10H2,1-2H3
InChIKeySCXFEDGKAYSQJV-UHFFFAOYSA-N
XLogP2.36
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate?
The IUPAC name of methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate (CID 162667648) is methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate is COC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(Br)n(C)nc4c3=O)CC2)c(Cl)c1.
What is the InChIKey of methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate?
The InChIKey is SCXFEDGKAYSQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN5O4/c1-25-17(21)15-16(24-25)18(28)27(11-23-15)10-20(30)5-7-26(8-6-20)14-4-3-12(9-13(14)22)19(29)31-2/h3-4,9,11,30H,5-8,10H2,1-2H3.
What are the key properties of methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate?
methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate has a molecular weight of 510.78 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-bromo-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl)methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate is sourced from PubChem (CID 162667648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).