[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

C52H56N12O6 — CID 175943480

IUPAC[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
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)CC1C.COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C
InChIInChI=1S/2C26H28N6O3/c2*1-17-14-30(2)10-11-32(17)26(33)35-23-12-19-21(13-22(23)34-4)27-16-28-25(19)20-15-31(3)29-24(20)18-8-6-5-7-9-18/h2*5-9,12-13,15-17H,10-11,14H2,1-4H3/t17-;/m0./s1
InChIKeyUKVODMFUIWXXBZ-LMOVPXPDSA-N
MW945.10 g/mol
LogP7.68
Rot. Bonds8

About [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

[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 (PubChem CID 175943480) has the molecular formula C52H56N12O6 and a molecular weight of 945.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175943480
Molecular FormulaC52H56N12O6
Molecular Weight945.10 g/mol
Exact Mass944.44
IUPAC Name[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
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)CC1C.COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C
InChIInChI=1S/2C26H28N6O3/c2*1-17-14-30(2)10-11-32(17)26(33)35-23-12-19-21(13-22(23)34-4)27-16-28-25(19)20-15-31(3)29-24(20)18-8-6-5-7-9-18/h2*5-9,12-13,15-17H,10-11,14H2,1-4H3/t17-;/m0./s1
InChIKeyUKVODMFUIWXXBZ-LMOVPXPDSA-N
XLogP7.68
TPSA171.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.10
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)CC1C.COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C.
What is the InChIKey of [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?
The InChIKey is UKVODMFUIWXXBZ-LMOVPXPDSA-N. The full InChI is InChI=1S/2C26H28N6O3/c2*1-17-14-30(2)10-11-32(17)26(33)35-23-12-19-21(13-22(23)34-4)27-16-28-25(19)20-15-31(3)29-24(20)18-8-6-5-7-9-18/h2*5-9,12-13,15-17H,10-11,14H2,1-4H3/t17-;/m0./s1.
What are the key properties of [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?
[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 has a molecular weight of 945.10 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175943480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).