N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide

C34H45FN8O — CID 146666239

About N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide

N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide (PubChem CID 146666239) has the molecular formula C34H45FN8O and a molecular weight of 600.79 g/mol. Its IUPAC name is N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 146666239
• Molecular Formula: C34H45FN8O
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.37
• IUPAC Name: N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide
• SMILES: C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cccc(CCC[C@H](C)N)n5)[nH]c4nc3=O)cc2)N1CCCF
• InChI: InChI=1S/C34H45FN8O/c1-23(36)7-3-8-27-9-4-11-30(39-27)31-21-26-22-43(34(44)41-33(26)40-31)29-15-13-25(14-16-29)32-12-5-10-28(17-19-38-24(2)37)42(32)20-6-18-35/h4,9,11,13-16,21-23,28,32H,3,5-8,10,12,17-20,36H2,1-2H3,(H2,37,38)(H,40,41,44)/t23-,28-,32-/m0/s1
• InChIKey: ACCRFIOKUDDKBS-LZZMJICFSA-N
• XLogP: 5.47
• TPSA: 131.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide?

The IUPAC name of N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide (CID 146666239) is N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide.

What is the SMILES notation for N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide?

The canonical SMILES for N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide is C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cccc(CCC[C@H](C)N)n5)[nH]c4nc3=O)cc2)N1CCCF.

What is the InChIKey of N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide?

The InChIKey is ACCRFIOKUDDKBS-LZZMJICFSA-N. The full InChI is InChI=1S/C34H45FN8O/c1-23(36)7-3-8-27-9-4-11-30(39-27)31-21-26-22-43(34(44)41-33(26)40-31)29-15-13-25(14-16-29)32-12-5-10-28(17-19-38-24(2)37)42(32)20-6-18-35/h4,9,11,13-16,21-23,28,32H,3,5-8,10,12,17-20,36H2,1-2H3,(H2,37,38)(H,40,41,44)/t23-,28-,32-/m0/s1.

What are the key properties of N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide?

N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide has a molecular weight of 600.79 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 146666239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).