3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide

C45H36FN9O3 — CID 123824740

IUPAC3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide
SMILESCc1cc(-c2ncccc2-c2ccc3nc(C4OCC4Oc4cccc(-c5ncccc5-c5ccc6ncnc(N)c6c5)c4)nc(NCCC(N)=O)c3c2)ccc1F
InChIInChI=1S/C45H36FN9O3/c1-25-19-29(9-12-35(25)46)41-32(8-4-17-50-41)27-11-14-37-34(22-27)44(51-18-15-39(47)56)55-45(54-37)42-38(23-57-42)58-30-6-2-5-28(20-30)40-31(7-3-16-49-40)26-10-13-36-33(21-26)43(48)53-24-52-36/h2-14,16-17,19-22,24,38,42H,15,18,23H2,1H3,(H2,47,56)(H2,48,52,53)(H,51,54,55)
InChIKeySARQHCDYXBSNJD-UHFFFAOYSA-N
MW769.84 g/mol
LogP7.87
Rot. Bonds11

About 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide

3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide (PubChem CID 123824740) has the molecular formula C45H36FN9O3 and a molecular weight of 769.84 g/mol. Its IUPAC name is 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide
PubChem CID123824740
Molecular FormulaC45H36FN9O3
Molecular Weight769.84 g/mol
Exact Mass769.29
IUPAC Name3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide
SMILESCc1cc(-c2ncccc2-c2ccc3nc(C4OCC4Oc4cccc(-c5ncccc5-c5ccc6ncnc(N)c6c5)c4)nc(NCCC(N)=O)c3c2)ccc1F
InChIInChI=1S/C45H36FN9O3/c1-25-19-29(9-12-35(25)46)41-32(8-4-17-50-41)27-11-14-37-34(22-27)44(51-18-15-39(47)56)55-45(54-37)42-38(23-57-42)58-30-6-2-5-28(20-30)40-31(7-3-16-49-40)26-10-13-36-33(21-26)43(48)53-24-52-36/h2-14,16-17,19-22,24,38,42H,15,18,23H2,1H3,(H2,47,56)(H2,48,52,53)(H,51,54,55)
InChIKeySARQHCDYXBSNJD-UHFFFAOYSA-N
XLogP7.87
TPSA176.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.84
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide?
The IUPAC name of 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide (CID 123824740) is 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide?
The canonical SMILES for 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide is Cc1cc(-c2ncccc2-c2ccc3nc(C4OCC4Oc4cccc(-c5ncccc5-c5ccc6ncnc(N)c6c5)c4)nc(NCCC(N)=O)c3c2)ccc1F.
What is the InChIKey of 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide?
The InChIKey is SARQHCDYXBSNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36FN9O3/c1-25-19-29(9-12-35(25)46)41-32(8-4-17-50-41)27-11-14-37-34(22-27)44(51-18-15-39(47)56)55-45(54-37)42-38(23-57-42)58-30-6-2-5-28(20-30)40-31(7-3-16-49-40)26-10-13-36-33(21-26)43(48)53-24-52-36/h2-14,16-17,19-22,24,38,42H,15,18,23H2,1H3,(H2,47,56)(H2,48,52,53)(H,51,54,55).
What are the key properties of 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide?
3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide has a molecular weight of 769.84 g/mol, XLogP of 7.87, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[3-[3-(4-aminoquinazolin-6-yl)-2-pyridinyl]phenoxy]oxetan-2-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]propanamide is sourced from PubChem (CID 123824740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).