2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one

C29H28F2N6O — CID 68908022

About 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one

2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one (PubChem CID 68908022) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one
• PubChem CID: 68908022
• Molecular Formula: C29H28F2N6O
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.23
• IUPAC Name: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one
• SMILES: Cn1c(N2C[C@@H]3C[C@H]2CN3)nc(-c2ccnc(NCCc3ccccc3)c2)c(-c2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C29H28F2N6O/c1-36-28(38)26(19-7-8-23(30)24(31)13-19)27(35-29(36)37-17-21-15-22(37)16-34-21)20-10-12-33-25(14-20)32-11-9-18-5-3-2-4-6-18/h2-8,10,12-14,21-22,34H,9,11,15-17H2,1H3,(H,32,33)/t21-,22-/m0/s1
• InChIKey: OTFMCIYYUWLFSI-VXKWHMMOSA-N
• XLogP: 3.99
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one?

The IUPAC name of 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one (CID 68908022) is 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one.

What is the SMILES notation for 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one?

The canonical SMILES for 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one is Cn1c(N2C[C@@H]3C[C@H]2CN3)nc(-c2ccnc(NCCc3ccccc3)c2)c(-c2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one?

The InChIKey is OTFMCIYYUWLFSI-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H28F2N6O/c1-36-28(38)26(19-7-8-23(30)24(31)13-19)27(35-29(36)37-17-21-15-22(37)16-34-21)20-10-12-33-25(14-20)32-11-9-18-5-3-2-4-6-18/h2-8,10,12-14,21-22,34H,9,11,15-17H2,1H3,(H,32,33)/t21-,22-/m0/s1.

What are the key properties of 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one?

2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one has a molecular weight of 514.58 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(3,4-difluorophenyl)-3-methyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-one is sourced from PubChem (CID 68908022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).