bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde

C84H73N15O3 — CID 159512936

IUPACbis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde
SMILESCC(C)C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.CC(C)C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/2C29H27N5O.C26H19N5O/c2*1-19(2)27(35)21-15-22(17-30-16-21)28-33-25-13-8-12-24(20-9-4-3-5-10-20)26(25)29(34-28)32-18-23-11-6-7-14-31-23;32-17-18-13-20(15-27-14-18)25-30-23-11-6-10-22(19-7-2-1-3-8-19)24(23)26(31-25)29-16-21-9-4-5-12-28-21/h2*3-17,19,27,35H,18H2,1-2H3,(H,32,33,34);1-15,17H,16H2,(H,29,30,31)
InChIKeyMAVFHOLPDAURHV-UHFFFAOYSA-N
MW1340.61 g/mol
LogP17.29
Rot. Bonds20

About bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde

bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde (PubChem CID 159512936) has the molecular formula C84H73N15O3 and a molecular weight of 1340.61 g/mol. Its IUPAC name is bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Namebis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde
PubChem CID159512936
Molecular FormulaC84H73N15O3
Molecular Weight1340.61 g/mol
Exact Mass1339.60
IUPAC Namebis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde
SMILESCC(C)C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.CC(C)C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/2C29H27N5O.C26H19N5O/c2*1-19(2)27(35)21-15-22(17-30-16-21)28-33-25-13-8-12-24(20-9-4-3-5-10-20)26(25)29(34-28)32-18-23-11-6-7-14-31-23;32-17-18-13-20(15-27-14-18)25-30-23-11-6-10-22(19-7-2-1-3-8-19)24(23)26(31-25)29-16-21-9-4-5-12-28-21/h2*3-17,19,27,35H,18H2,1-2H3,(H,32,33,34);1-15,17H,16H2,(H,29,30,31)
InChIKeyMAVFHOLPDAURHV-UHFFFAOYSA-N
XLogP17.29
TPSA248.30 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.61
LogP ≤ 517.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde?
The IUPAC name of bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde (CID 159512936) is bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde?
The canonical SMILES for bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde is CC(C)C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.CC(C)C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.
What is the InChIKey of bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde?
The InChIKey is MAVFHOLPDAURHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H27N5O.C26H19N5O/c2*1-19(2)27(35)21-15-22(17-30-16-21)28-33-25-13-8-12-24(20-9-4-3-5-10-20)26(25)29(34-28)32-18-23-11-6-7-14-31-23;32-17-18-13-20(15-27-14-18)25-30-23-11-6-10-22(19-7-2-1-3-8-19)24(23)26(31-25)29-16-21-9-4-5-12-28-21/h2*3-17,19,27,35H,18H2,1-2H3,(H,32,33,34);1-15,17H,16H2,(H,29,30,31).
What are the key properties of bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde?
bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde has a molecular weight of 1340.61 g/mol, XLogP of 17.29, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propan-1-ol);5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 159512936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).