4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one

C28H34ClF2N3O3 — CID 155687309

About 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one

4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one (PubChem CID 155687309) has the molecular formula C28H34ClF2N3O3 and a molecular weight of 534.05 g/mol. Its IUPAC name is 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one
• PubChem CID: 155687309
• Molecular Formula: C28H34ClF2N3O3
• Molecular Weight: 534.05 g/mol
• Exact Mass: 533.23
• IUPAC Name: 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)CC1CCCCOCC1)C2)c1cccc2c1OCC2(F)F
• InChI: InChI=1S/C28H34ClF2N3O3/c1-17(21-6-4-7-23-25(21)37-16-28(23,30)31)32-26-22-14-19(15-24(22)33-27(29)34-26)8-9-20(35)13-18-5-2-3-11-36-12-10-18/h4,6-7,17-19H,2-3,5,8-16H2,1H3,(H,32,33,34)/t17-,18?,19?/m1/s1
• InChIKey: YFAFAVUODWUAKD-LMDPOFIKSA-N
• XLogP: 6.45
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.05
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one?

The IUPAC name of 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one (CID 155687309) is 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one.

What is the SMILES notation for 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one?

The canonical SMILES for 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)CC1CCCCOCC1)C2)c1cccc2c1OCC2(F)F.

What is the InChIKey of 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one?

The InChIKey is YFAFAVUODWUAKD-LMDPOFIKSA-N. The full InChI is InChI=1S/C28H34ClF2N3O3/c1-17(21-6-4-7-23-25(21)37-16-28(23,30)31)32-26-22-14-19(15-24(22)33-27(29)34-26)8-9-20(35)13-18-5-2-3-11-36-12-10-18/h4,6-7,17-19H,2-3,5,8-16H2,1H3,(H,32,33,34)/t17-,18?,19?/m1/s1.

What are the key properties of 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one?

4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one has a molecular weight of 534.05 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one is sourced from PubChem (CID 155687309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).