18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C27H24F2N6O3 — CID 176711579

About 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711579) has the molecular formula C27H24F2N6O3 and a molecular weight of 518.52 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176711579
• Molecular Formula: C27H24F2N6O3
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.19
• IUPAC Name: 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3cnc(-c4cnc(C5(CO)CCC5)nc4)cc3c12
• InChI: InChI=1S/C27H24F2N6O3/c1-34-19-8-16(21-15(24(34)37)4-2-5-20(21)38-26(28)29)22-18-9-17(32-13-35(18)33-23(19)22)14-10-30-25(31-11-14)27(12-36)6-3-7-27/h2,4-5,9-11,13,16,19,26,36H,3,6-8,12H2,1H3
• InChIKey: LCXKJHSUFTZNOI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711579) is 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3cnc(-c4cnc(C5(CO)CCC5)nc4)cc3c12.

What is the InChIKey of 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is LCXKJHSUFTZNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O3/c1-34-19-8-16(21-15(24(34)37)4-2-5-20(21)38-26(28)29)22-18-9-17(32-13-35(18)33-23(19)22)14-10-30-25(31-11-14)27(12-36)6-3-7-27/h2,4-5,9-11,13,16,19,26,36H,3,6-8,12H2,1H3.

What are the key properties of 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 518.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).