4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C31H29ClFN7O — CID 163575713

About 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 163575713) has the molecular formula C31H29ClFN7O and a molecular weight of 570.07 g/mol. Its IUPAC name is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 163575713
• Molecular Formula: C31H29ClFN7O
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: C=Cc1ncc2n1CCN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
• InChI: InChI=1S/C31H29ClFN7O/c1-4-26-34-14-19-15-38(9-10-40(19)26)30-24-13-25(32)27(23-12-21(41)11-18-7-5-6-8-22(18)23)28(33)29(24)35-31(36-30)39-16-20(17-39)37(2)3/h4-8,11-14,20,41H,1,9-10,15-17H2,2-3H3
• InChIKey: GDHBYOKRFBAYHP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 163575713) is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is C=Cc1ncc2n1CCN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2.

What is the InChIKey of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is GDHBYOKRFBAYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O/c1-4-26-34-14-19-15-38(9-10-40(19)26)30-24-13-25(32)27(23-12-21(41)11-18-7-5-6-8-22(18)23)28(33)29(24)35-31(36-30)39-16-20(17-39)37(2)3/h4-8,11-14,20,41H,1,9-10,15-17H2,2-3H3.

What are the key properties of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 570.07 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 163575713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).