4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline

C41H37N7O — CID 23537444

IUPAC4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
SMILESCOc1ncccc1CN1CCN(c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)CC1
InChIInChI=1S/C41H37N7O/c1-49-40-32(12-11-21-42-40)28-46-22-24-47(25-23-46)39-37-26-31(19-20-38(37)43-30-44-39)33-27-45-48(29-33)41(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36/h2-21,26-27,29-30H,22-25,28H2,1H3
InChIKeyDMBJWGRFJYFLMV-UHFFFAOYSA-N
MW643.80 g/mol
LogP7.06
Rot. Bonds9

About 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline

4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline (PubChem CID 23537444) has the molecular formula C41H37N7O and a molecular weight of 643.80 g/mol. Its IUPAC name is 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
PubChem CID23537444
Molecular FormulaC41H37N7O
Molecular Weight643.80 g/mol
Exact Mass643.31
IUPAC Name4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
SMILESCOc1ncccc1CN1CCN(c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)CC1
InChIInChI=1S/C41H37N7O/c1-49-40-32(12-11-21-42-40)28-46-22-24-47(25-23-46)39-37-26-31(19-20-38(37)43-30-44-39)33-27-45-48(29-33)41(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36/h2-21,26-27,29-30H,22-25,28H2,1H3
InChIKeyDMBJWGRFJYFLMV-UHFFFAOYSA-N
XLogP7.06
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline (CID 23537444) is 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline is COc1ncccc1CN1CCN(c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)CC1.
What is the InChIKey of 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The InChIKey is DMBJWGRFJYFLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N7O/c1-49-40-32(12-11-21-42-40)28-46-22-24-47(25-23-46)39-37-26-31(19-20-38(37)43-30-44-39)33-27-45-48(29-33)41(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36/h2-21,26-27,29-30H,22-25,28H2,1H3.
What are the key properties of 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline has a molecular weight of 643.80 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 23537444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).