4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile

C27H31F2N5O3 — CID 167258857

About 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile

4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile (PubChem CID 167258857) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile
• PubChem CID: 167258857
• Molecular Formula: C27H31F2N5O3
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile
• SMILES: COCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3c(C#N)cc(C4(OC)CCOCC4)cc23)c1
• InChI: InChI=1S/C27H31F2N5O3/c1-16(18-9-21(12-22(31)11-18)27(28,29)15-35-3)32-25-23-13-20(26(36-4)5-7-37-8-6-26)10-19(14-30)24(23)33-17(2)34-25/h9-13,16H,5-8,15,31H2,1-4H3,(H,32,33,34)/t16-/m1/s1
• InChIKey: NMGRBRXNBYZOHG-MRXNPFEDSA-N
• XLogP: 4.96
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile?

The IUPAC name of 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile (CID 167258857) is 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile.

What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile?

The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile is COCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3c(C#N)cc(C4(OC)CCOCC4)cc23)c1.

What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile?

The InChIKey is NMGRBRXNBYZOHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-16(18-9-21(12-22(31)11-18)27(28,29)15-35-3)32-25-23-13-20(26(36-4)5-7-37-8-6-26)10-19(14-30)24(23)33-17(2)34-25/h9-13,16H,5-8,15,31H2,1-4H3,(H,32,33,34)/t16-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile?

4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile has a molecular weight of 511.57 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(4-methoxyoxan-4-yl)-2-methylquinazoline-8-carbonitrile is sourced from PubChem (CID 167258857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).