[(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C27H33ClF3N5O3S — CID 155686814

About [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

[(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 155686814) has the molecular formula C27H33ClF3N5O3S and a molecular weight of 600.11 g/mol. Its IUPAC name is [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• PubChem CID: 155686814
• Molecular Formula: C27H33ClF3N5O3S
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.19
• IUPAC Name: [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)[C@@]13COC[C@@H]1CC(CCS(C)=O)C3)CC2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H33ClF3N5O3S/c1-15(17-8-18(27(29,30)31)10-20(32)9-17)33-23-21-12-36(5-3-22(21)34-25(28)35-23)24(37)26-11-16(4-6-40(2)38)7-19(26)13-39-14-26/h8-10,15-16,19H,3-7,11-14,32H2,1-2H3,(H,33,34,35)/t15-,16?,19+,26+,40?/m1/s1
• InChIKey: YXYYWFKODDUBDM-MOPDXVMKSA-N
• XLogP: 4.60
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The IUPAC name of [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 155686814) is [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The canonical SMILES for [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)[C@@]13COC[C@@H]1CC(CCS(C)=O)C3)CC2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The InChIKey is YXYYWFKODDUBDM-MOPDXVMKSA-N. The full InChI is InChI=1S/C27H33ClF3N5O3S/c1-15(17-8-18(27(29,30)31)10-20(32)9-17)33-23-21-12-36(5-3-22(21)34-25(28)35-23)24(37)26-11-16(4-6-40(2)38)7-19(26)13-39-14-26/h8-10,15-16,19H,3-7,11-14,32H2,1-2H3,(H,33,34,35)/t15-,16?,19+,26+,40?/m1/s1.

What are the key properties of [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

[(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 600.11 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 155686814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).