ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate

C44H45FN6O4 — CID 162374910

IUPACethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cn2c(-c3ccccc3)c(N(Cc3ccccc3)Cc3ccccc3)cc2nc1/N=C/c1cc(F)cnc1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C44H45FN6O4/c1-5-54-42(52)36-30-51-39(49-41(36)48-26-34-24-35(45)27-47-37(34)22-15-23-46-43(53)55-44(2,3)4)25-38(40(51)33-20-13-8-14-21-33)50(28-31-16-9-6-10-17-31)29-32-18-11-7-12-19-32/h6-14,16-21,24-27,30H,5,15,22-23,28-29H2,1-4H3,(H,46,53)/b48-26+
InChIKeyFSRJMVQSSSJAEV-DBODXFSMSA-N
MW740.88 g/mol
LogP9.13
Rot. Bonds14

About ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate

ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate (PubChem CID 162374910) has the molecular formula C44H45FN6O4 and a molecular weight of 740.88 g/mol. Its IUPAC name is ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate
PubChem CID162374910
Molecular FormulaC44H45FN6O4
Molecular Weight740.88 g/mol
Exact Mass740.35
IUPAC Nameethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cn2c(-c3ccccc3)c(N(Cc3ccccc3)Cc3ccccc3)cc2nc1/N=C/c1cc(F)cnc1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C44H45FN6O4/c1-5-54-42(52)36-30-51-39(49-41(36)48-26-34-24-35(45)27-47-37(34)22-15-23-46-43(53)55-44(2,3)4)25-38(40(51)33-20-13-8-14-21-33)50(28-31-16-9-6-10-17-31)29-32-18-11-7-12-19-32/h6-14,16-21,24-27,30H,5,15,22-23,28-29H2,1-4H3,(H,46,53)/b48-26+
InChIKeyFSRJMVQSSSJAEV-DBODXFSMSA-N
XLogP9.13
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.88
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
2-[3-[3-(2,2,2-Trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid
CID 44549026
Methyl 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate
CID 68169812
1-[3-[7-(5-Acetylpyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68169928
1-[3-[7-(5-Acetyl-4-aminopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68169929
Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate
CID 68169960
ethyl N-[5-fluoro-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]carbamate
CID 68169962
4-Amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid
CID 68169999
US11673894, Ex. No. 11
CID 139508836
US10851082, Nucc-0196310
CID 129086124
tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate
CID 20872347
2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate (CID 162374910) is ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1cn2c(-c3ccccc3)c(N(Cc3ccccc3)Cc3ccccc3)cc2nc1/N=C/c1cc(F)cnc1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is FSRJMVQSSSJAEV-DBODXFSMSA-N. The full InChI is InChI=1S/C44H45FN6O4/c1-5-54-42(52)36-30-51-39(49-41(36)48-26-34-24-35(45)27-47-37(34)22-15-23-46-43(53)55-44(2,3)4)25-38(40(51)33-20-13-8-14-21-33)50(28-31-16-9-6-10-17-31)29-32-18-11-7-12-19-32/h6-14,16-21,24-27,30H,5,15,22-23,28-29H2,1-4H3,(H,46,53)/b48-26+.
What are the key properties of ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate?
ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 740.88 g/mol, XLogP of 9.13, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(dibenzylamino)-2-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]methylideneamino]-6-phenylpyrrolo[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 162374910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).