2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde

C27H34N6O2 — CID 10183960

IUPAC2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde
SMILESCOc1ccc2cnc(Nc3ccc(N4CCN(C5CCCN5C=O)CC4)cc3)nc2c1C(C)C
InChIInChI=1S/C27H34N6O2/c1-19(2)25-23(35-3)11-6-20-17-28-27(30-26(20)25)29-21-7-9-22(10-8-21)31-13-15-32(16-14-31)24-5-4-12-33(24)18-34/h6-11,17-19,24H,4-5,12-16H2,1-3H3,(H,28,29,30)
InChIKeyXRVDURFYSOASNV-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.21
Rot. Bonds7

About 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde

2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde (PubChem CID 10183960) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde
PubChem CID10183960
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde
SMILESCOc1ccc2cnc(Nc3ccc(N4CCN(C5CCCN5C=O)CC4)cc3)nc2c1C(C)C
InChIInChI=1S/C27H34N6O2/c1-19(2)25-23(35-3)11-6-20-17-28-27(30-26(20)25)29-21-7-9-22(10-8-21)31-13-15-32(16-14-31)24-5-4-12-33(24)18-34/h6-11,17-19,24H,4-5,12-16H2,1-3H3,(H,28,29,30)
InChIKeyXRVDURFYSOASNV-UHFFFAOYSA-N
XLogP4.21
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde (CID 10183960) is 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde is COc1ccc2cnc(Nc3ccc(N4CCN(C5CCCN5C=O)CC4)cc3)nc2c1C(C)C.
What is the InChIKey of 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde?
The InChIKey is XRVDURFYSOASNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-19(2)25-23(35-3)11-6-20-17-28-27(30-26(20)25)29-21-7-9-22(10-8-21)31-13-15-32(16-14-31)24-5-4-12-33(24)18-34/h6-11,17-19,24H,4-5,12-16H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde?
2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 474.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 10183960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).