[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone

C22H27F3IN7O — CID 155686437

About [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone (PubChem CID 155686437) has the molecular formula C22H27F3IN7O and a molecular weight of 589.40 g/mol. Its IUPAC name is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone
• PubChem CID: 155686437
• Molecular Formula: C22H27F3IN7O
• Molecular Weight: 589.40 g/mol
• Exact Mass: 589.13
• IUPAC Name: [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone
• SMILES: CC1=NC2C(C=C(C(=O)N3CCN(I)CC3)N2C)/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1
• InChI: InChI=1S/C22H27F3IN7O/c1-12(14-8-15(22(23,24)25)10-16(27)9-14)28-19-17-11-18(31(3)20(17)30-13(2)29-19)21(34)32-4-6-33(26)7-5-32/h8-12,17,20H,4-7,27H2,1-3H3,(H,28,29,30)/t12-,17?,20?/m1/s1
• InChIKey: HDKPLYLXIYMVJC-XIHFCGMSSA-N
• XLogP: 3.03
• TPSA: 89.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.40
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone?

The IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone (CID 155686437) is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone.

What is the SMILES notation for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone?

The canonical SMILES for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone is CC1=NC2C(C=C(C(=O)N3CCN(I)CC3)N2C)/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1.

What is the InChIKey of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone?

The InChIKey is HDKPLYLXIYMVJC-XIHFCGMSSA-N. The full InChI is InChI=1S/C22H27F3IN7O/c1-12(14-8-15(22(23,24)25)10-16(27)9-14)28-19-17-11-18(31(3)20(17)30-13(2)29-19)21(34)32-4-6-33(26)7-5-32/h8-12,17,20H,4-7,27H2,1-3H3,(H,28,29,30)/t12-,17?,20?/m1/s1.

What are the key properties of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone?

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone has a molecular weight of 589.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone is sourced from PubChem (CID 155686437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).