N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine

C27H30ClN5O3 — CID 57433318

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine (PubChem CID 57433318) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine
• PubChem CID: 57433318
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine
• SMILES: COCCN(C)C[C@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C27H30ClN5O3/c1-19(16-33(2)13-14-34-3)36-25-9-6-8-23-26(25)27(31-18-30-23)32-20-10-11-24(22(28)15-20)35-17-21-7-4-5-12-29-21/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,30,31,32)/t19-/m0/s1
• InChIKey: CRWYZERLVMMWAC-IBGZPJMESA-N
• XLogP: 5.35
• TPSA: 81.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine (CID 57433318) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine is COCCN(C)C[C@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine?

The InChIKey is CRWYZERLVMMWAC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-19(16-33(2)13-14-34-3)36-25-9-6-8-23-26(25)27(31-18-30-23)32-20-10-11-24(22(28)15-20)35-17-21-7-4-5-12-29-21/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,30,31,32)/t19-/m0/s1.

What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine?

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine has a molecular weight of 508.02 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 57433318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).