ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate

C21H24BrN5O4 — CID 42391117

IUPACethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21
InChIInChI=1S/C21H24BrN5O4/c1-2-31-19(29)5-3-4-18(28)23-10-11-27-20-17(12-25-27)21(30)26(14-24-20)13-15-6-8-16(22)9-7-15/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,23,28)
InChIKeyLQDLKTUDPKHVMJ-UHFFFAOYSA-N
MW490.36 g/mol
LogP2.25
Rot. Bonds10

About ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate

ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate (PubChem CID 42391117) has the molecular formula C21H24BrN5O4 and a molecular weight of 490.36 g/mol. Its IUPAC name is ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate
PubChem CID42391117
Molecular FormulaC21H24BrN5O4
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC Nameethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21
InChIInChI=1S/C21H24BrN5O4/c1-2-31-19(29)5-3-4-18(28)23-10-11-27-20-17(12-25-27)21(30)26(14-24-20)13-15-6-8-16(22)9-7-15/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,23,28)
InChIKeyLQDLKTUDPKHVMJ-UHFFFAOYSA-N
XLogP2.25
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 42391097
(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide
CID 42391042
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenoxy)acetamide
CID 42391090
(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 42391081
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
CID 42391079
2,2-dimethyl-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 40908390
2-ethoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391957
2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908479
2-(4-chlorophenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908342
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexylpropanamide
CID 41232227
2-(4-chlorophenyl)-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391895
(Z)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 40908463

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate?
The IUPAC name of ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate (CID 42391117) is ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate is CCOC(=O)CCCC(=O)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21.
What is the InChIKey of ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate?
The InChIKey is LQDLKTUDPKHVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4/c1-2-31-19(29)5-3-4-18(28)23-10-11-27-20-17(12-25-27)21(30)26(14-24-20)13-15-6-8-16(22)9-7-15/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,23,28).
What are the key properties of ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate?
ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate has a molecular weight of 490.36 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 42391117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).