7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

C24H29ClF3N5O — CID 155687020

About 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 155687020) has the molecular formula C24H29ClF3N5O and a molecular weight of 495.98 g/mol. Its IUPAC name is 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 155687020
• Molecular Formula: C24H29ClF3N5O
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.20
• IUPAC Name: 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CNC(C1CCC3OCC[C@@]31C)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H29ClF3N5O/c1-12(13-7-14(24(26,27)28)9-15(29)8-13)31-21-16-11-30-19(10-18(16)32-22(25)33-21)17-3-4-20-23(17,2)5-6-34-20/h7-9,12,17,19-20,30H,3-6,10-11,29H2,1-2H3,(H,31,32,33)/t12-,17?,19?,20?,23-/m1/s1
• InChIKey: KDDMJYDWNJPMID-UKIKZKEVSA-N
• XLogP: 5.12
• TPSA: 85.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (CID 155687020) is 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is C[C@@H](Nc1nc(Cl)nc2c1CNC(C1CCC3OCC[C@@]31C)C2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is KDDMJYDWNJPMID-UKIKZKEVSA-N. The full InChI is InChI=1S/C24H29ClF3N5O/c1-12(13-7-14(24(26,27)28)9-15(29)8-13)31-21-16-11-30-19(10-18(16)32-22(25)33-21)17-3-4-20-23(17,2)5-6-34-20/h7-9,12,17,19-20,30H,3-6,10-11,29H2,1-2H3,(H,31,32,33)/t12-,17?,19?,20?,23-/m1/s1.

What are the key properties of 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 495.98 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155687020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).