N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H25ClF3N7O — CID 155686707

About N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 155686707) has the molecular formula C21H25ClF3N7O and a molecular weight of 483.93 g/mol. Its IUPAC name is N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 155686707
• Molecular Formula: C21H25ClF3N7O
• Molecular Weight: 483.93 g/mol
• Exact Mass: 483.18
• IUPAC Name: N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)NC1CC[C@H](N)C1)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H25ClF3N7O/c1-10(11-4-12(21(23,24)25)6-14(27)5-11)28-18-16-8-32(9-17(16)30-19(22)31-18)20(33)29-15-3-2-13(26)7-15/h4-6,10,13,15H,2-3,7-9,26-27H2,1H3,(H,29,33)(H,28,30,31)/t10-,13+,15?/m1/s1
• InChIKey: ZEWXFPNHLDWXFZ-VJCHLYOQSA-N
• XLogP: 3.81
• TPSA: 122.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.93
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
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 N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 155686707) is N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)NC1CC[C@H](N)C1)C2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is ZEWXFPNHLDWXFZ-VJCHLYOQSA-N. The full InChI is InChI=1S/C21H25ClF3N7O/c1-10(11-4-12(21(23,24)25)6-14(27)5-11)28-18-16-8-32(9-17(16)30-19(22)31-18)20(33)29-15-3-2-13(26)7-15/h4-6,10,13,15H,2-3,7-9,26-27H2,1H3,(H,29,33)(H,28,30,31)/t10-,13+,15?/m1/s1.

What are the key properties of N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 483.93 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-aminocyclopentyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155686707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).