ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate

C32H28FN9O5 — CID 10282881

IUPACethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(-c3ccncc3)c2)c2c(=O)n(C(=O)Nc3ccc(-n4ccnc4CN(C)C)cc3F)c(=O)[nH]c12
InChIInChI=1S/C32H28FN9O5/c1-4-47-30(44)27-26-28(42(38-27)22-7-5-6-20(16-22)19-10-12-34-13-11-19)29(43)41(32(46)37-26)31(45)36-24-9-8-21(17-23(24)33)40-15-14-35-25(40)18-39(2)3/h5-17H,4,18H2,1-3H3,(H,36,45)(H,37,46)
InChIKeyMIOBESFKNLFAHW-UHFFFAOYSA-N
MW637.63 g/mol
LogP3.58
Rot. Bonds8

About ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate

ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate (PubChem CID 10282881) has the molecular formula C32H28FN9O5 and a molecular weight of 637.63 g/mol. Its IUPAC name is ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate
PubChem CID10282881
Molecular FormulaC32H28FN9O5
Molecular Weight637.63 g/mol
Exact Mass637.22
IUPAC Nameethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(-c3ccncc3)c2)c2c(=O)n(C(=O)Nc3ccc(-n4ccnc4CN(C)C)cc3F)c(=O)[nH]c12
InChIInChI=1S/C32H28FN9O5/c1-4-47-30(44)27-26-28(42(38-27)22-7-5-6-20(16-22)19-10-12-34-13-11-19)29(43)41(32(46)37-26)31(45)36-24-9-8-21(17-23(24)33)40-15-14-35-25(40)18-39(2)3/h5-17H,4,18H2,1-3H3,(H,36,45)(H,37,46)
InChIKeyMIOBESFKNLFAHW-UHFFFAOYSA-N
XLogP3.58
TPSA162.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate with MolForge

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Related Compounds

1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 10302430
1-[1-(3-fluoro-4-methylphenyl)imidazol-2-yl]-N,N-dimethylmethanamine
CID 21061674
3-[6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide
CID 91353737
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
(2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11591437
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303
ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892978
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818954
ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818923
ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16896989

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate (CID 10282881) is ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(-c3ccncc3)c2)c2c(=O)n(C(=O)Nc3ccc(-n4ccnc4CN(C)C)cc3F)c(=O)[nH]c12.
What is the InChIKey of ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The InChIKey is MIOBESFKNLFAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN9O5/c1-4-47-30(44)27-26-28(42(38-27)22-7-5-6-20(16-22)19-10-12-34-13-11-19)29(43)41(32(46)37-26)31(45)36-24-9-8-21(17-23(24)33)40-15-14-35-25(40)18-39(2)3/h5-17H,4,18H2,1-3H3,(H,36,45)(H,37,46).
What are the key properties of ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate?
ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate has a molecular weight of 637.63 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-4-ylphenyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 10282881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).