[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate

C57H64F2N12O7 — CID 169231460

IUPAC[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate
SMILESCC.COc1cc2ncnc(-c3cn(C4COC4)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C.COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C
InChIInChI=1S/C28H30N6O4.C27H28F2N6O3.C2H6/c1-18-13-32(2)9-10-33(18)28(35)38-25-11-21-23(12-24(25)36-3)29-17-30-27(21)22-14-34(20-15-37-16-20)31-26(22)19-7-5-4-6-8-19;1-17-13-33(2)9-10-35(17)27(36)38-23-11-19-21(12-22(23)37-3)30-16-31-26(19)20-14-34(15-24(28)29)32-25(20)18-7-5-4-6-8-18;1-2/h4-8,11-12,14,17-18,20H,9-10,13,15-16H2,1-3H3;4-8,11-12,14,16-17,24H,9-10,13,15H2,1-3H3;1-2H3/t18-;17-;/m00./s1
InChIKeyGYCORLXYJQDFIM-URTBVJOTSA-N
MW1067.21 g/mol
LogP9.47
Rot. Bonds11

About [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate

[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate (PubChem CID 169231460) has the molecular formula C57H64F2N12O7 and a molecular weight of 1067.21 g/mol. Its IUPAC name is [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate
PubChem CID169231460
Molecular FormulaC57H64F2N12O7
Molecular Weight1067.21 g/mol
Exact Mass1066.50
IUPAC Name[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate
SMILESCC.COc1cc2ncnc(-c3cn(C4COC4)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C.COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C
InChIInChI=1S/C28H30N6O4.C27H28F2N6O3.C2H6/c1-18-13-32(2)9-10-33(18)28(35)38-25-11-21-23(12-24(25)36-3)29-17-30-27(21)22-14-34(20-15-37-16-20)31-26(22)19-7-5-4-6-8-19;1-17-13-33(2)9-10-35(17)27(36)38-23-11-19-21(12-22(23)37-3)30-16-31-26(19)20-14-34(15-24(28)29)32-25(20)18-7-5-4-6-8-18;1-2/h4-8,11-12,14,17-18,20H,9-10,13,15-16H2,1-3H3;4-8,11-12,14,16-17,24H,9-10,13,15H2,1-3H3;1-2H3/t18-;17-;/m00./s1
InChIKeyGYCORLXYJQDFIM-URTBVJOTSA-N
XLogP9.47
TPSA180.45 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.21
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 175943480
methane;[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl] morpholine-4-carboxylate
CID 169231985
N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
CID 169231444
tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
CID 169231303
6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline
CID 169231200
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
CID 142610249
4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane
CID 169231298
N-[7-methoxy-4-[1-(oxan-2-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl]propanamide
CID 169231608
[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-(1-methylpyrazol-4-yl)quinazolin-6-yl]methanol
CID 169231574
N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(oxetan-3-ylmethoxy)quinazolin-6-yl]propanamide
CID 169231096
6-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]oxy-7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazoline
CID 169231902
6-bromo-4-(1-ethyl-3-phenylpyrazol-4-yl)-7-methoxyquinazoline
CID 169231514

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate?
The IUPAC name of [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate (CID 169231460) is [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate is CC.COc1cc2ncnc(-c3cn(C4COC4)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C.COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C.
What is the InChIKey of [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate?
The InChIKey is GYCORLXYJQDFIM-URTBVJOTSA-N. The full InChI is InChI=1S/C28H30N6O4.C27H28F2N6O3.C2H6/c1-18-13-32(2)9-10-33(18)28(35)38-25-11-21-23(12-24(25)36-3)29-17-30-27(21)22-14-34(20-15-37-16-20)31-26(22)19-7-5-4-6-8-19;1-17-13-33(2)9-10-35(17)27(36)38-23-11-19-21(12-22(23)37-3)30-16-31-26(19)20-14-34(15-24(28)29)32-25(20)18-7-5-4-6-8-18;1-2/h4-8,11-12,14,17-18,20H,9-10,13,15-16H2,1-3H3;4-8,11-12,14,16-17,24H,9-10,13,15H2,1-3H3;1-2H3/t18-;17-;/m00./s1.
What are the key properties of [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate?
[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate has a molecular weight of 1067.21 g/mol, XLogP of 9.47, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 169231460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).