2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C36H31F2N9O — CID 70792639

IUPAC2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)C1)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C36H31F2N9O/c37-25-5-1-21(2-6-25)34-30-13-31-24(11-32(30)43-44-34)14-39-36(42-31)23-9-10-45(17-23)20-33(48)47-19-28-12-29(47)18-46(28)27-7-3-22(4-8-27)35-40-15-26(38)16-41-35/h1-8,11,13-16,23,28-29H,9-10,12,17-20H2,(H,43,44)/t23-,28+,29+/m1/s1
InChIKeyWUIJGAFGHBKHEG-MGONOCMRSA-N
MW643.70 g/mol
LogP5.19
Rot. Bonds6

About 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 70792639) has the molecular formula C36H31F2N9O and a molecular weight of 643.70 g/mol. Its IUPAC name is 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID70792639
Molecular FormulaC36H31F2N9O
Molecular Weight643.70 g/mol
Exact Mass643.26
IUPAC Name2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)C1)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C36H31F2N9O/c37-25-5-1-21(2-6-25)34-30-13-31-24(11-32(30)43-44-34)14-39-36(42-31)23-9-10-45(17-23)20-33(48)47-19-28-12-29(47)18-46(28)27-7-3-22(4-8-27)35-40-15-26(38)16-41-35/h1-8,11,13-16,23,28-29H,9-10,12,17-20H2,(H,43,44)/t23-,28+,29+/m1/s1
InChIKeyWUIJGAFGHBKHEG-MGONOCMRSA-N
XLogP5.19
TPSA107.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.70
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 25134118
2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 159792869
2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone
CID 66940208
1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol
CID 22479764
(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 25155716
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 24866313
2-(1-ethylpiperidin-4-yl)-6-(3-fluorophenyl)quinazoline
CID 141144096
(3S)-N-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
CID 24866811
3-(4-fluorophenyl)-1H-indazole-6-carboxylic acid
CID 39218370
2-[(3S)-3-[[(3-pyridin-4-yl-1H-indazol-5-yl)amino]methoxymethyl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 143815086
2-[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-1-morpholin-4-ylethanone
CID 95809063
1-[4-[5-(2,6-difluoro-4-propylphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-4-ol
CID 158943505

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 70792639) is 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is O=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)C1)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2ncc(F)cn2)cc1.
What is the InChIKey of 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is WUIJGAFGHBKHEG-MGONOCMRSA-N. The full InChI is InChI=1S/C36H31F2N9O/c37-25-5-1-21(2-6-25)34-30-13-31-24(11-32(30)43-44-34)14-39-36(42-31)23-9-10-45(17-23)20-33(48)47-19-28-12-29(47)18-46(28)27-7-3-22(4-8-27)35-40-15-26(38)16-41-35/h1-8,11,13-16,23,28-29H,9-10,12,17-20H2,(H,43,44)/t23-,28+,29+/m1/s1.
What are the key properties of 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 643.70 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 70792639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).