N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide

C27H30F2N6O4 — CID 138519565

About N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide

N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide (PubChem CID 138519565) has the molecular formula C27H30F2N6O4 and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
• PubChem CID: 138519565
• Molecular Formula: C27H30F2N6O4
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
• SMILES: CNC1CN(c2ccc3c(=O)n(-c4ccc(OC(F)F)c(NC(=O)C5(N6CCOCC6)CC5)c4)cnc3c2)C1
• InChI: InChI=1S/C27H30F2N6O4/c1-30-17-14-33(15-17)18-2-4-20-21(12-18)31-16-35(24(20)36)19-3-5-23(39-26(28)29)22(13-19)32-25(37)27(6-7-27)34-8-10-38-11-9-34/h2-5,12-13,16-17,26,30H,6-11,14-15H2,1H3,(H,32,37)
• InChIKey: DUMQKWQPXCCIGX-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide (CID 138519565) is N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?

The canonical SMILES for N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide is CNC1CN(c2ccc3c(=O)n(-c4ccc(OC(F)F)c(NC(=O)C5(N6CCOCC6)CC5)c4)cnc3c2)C1.

What is the InChIKey of N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?

The InChIKey is DUMQKWQPXCCIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O4/c1-30-17-14-33(15-17)18-2-4-20-21(12-18)31-16-35(24(20)36)19-3-5-23(39-26(28)29)22(13-19)32-25(37)27(6-7-27)34-8-10-38-11-9-34/h2-5,12-13,16-17,26,30H,6-11,14-15H2,1H3,(H,32,37).

What are the key properties of N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?

N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 138519565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).