N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine

C29H36F2N4O3 — CID 167258886

About N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine

N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine (PubChem CID 167258886) has the molecular formula C29H36F2N4O3 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
• PubChem CID: 167258886
• Molecular Formula: C29H36F2N4O3
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
• SMILES: COCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(C4CC4)c(C4(OC)CCOCC4)cc23)c1
• InChI: InChI=1S/C29H36F2N4O3/c1-17(20-11-21(13-22(32)12-20)29(30,31)16-36-3)33-27-24-14-25(28(37-4)7-9-38-10-8-28)23(19-5-6-19)15-26(24)34-18(2)35-27/h11-15,17,19H,5-10,16,32H2,1-4H3,(H,33,34,35)/t17-/m1/s1
• InChIKey: LPQHTBXKHSASLS-QGZVFWFLSA-N
• XLogP: 5.96
• TPSA: 91.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine (CID 167258886) is N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine is COCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(C4CC4)c(C4(OC)CCOCC4)cc23)c1.

What is the InChIKey of N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The InChIKey is LPQHTBXKHSASLS-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H36F2N4O3/c1-17(20-11-21(13-22(32)12-20)29(30,31)16-36-3)33-27-24-14-25(28(37-4)7-9-38-10-8-28)23(19-5-6-19)15-26(24)34-18(2)35-27/h11-15,17,19H,5-10,16,32H2,1-4H3,(H,33,34,35)/t17-/m1/s1.

What are the key properties of N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine has a molecular weight of 526.63 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-cyclopropyl-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine is sourced from PubChem (CID 167258886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).