4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C₁₇H₂₁F₂N₅O₂S — CID 169150056

About 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169150056) has the molecular formula C₁₇H₂₁F₂N₅O₂S and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 169150056
• Molecular Formula: C₁₇H₂₁F₂N₅O₂S
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.14
• IUPAC Name: 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CSc1nc2c(c(/N=C/C=C\N)n1)C(=O)N(C1C(O)CCCCC1(F)F)C2
• InChI: InChI=1S/C17H21F2N5O2S/c1-27-16-22-10-9-24(13-11(25)5-2-3-6-17(13,18)19)15(26)12(10)14(23-16)21-8-4-7-20/h4,7-8,11,13,25H,2-3,5-6,9,20H2,1H3/b7-4-,21-8+
• InChIKey: BAKMTKLHGZWICN-UTLHMQIPSA-N
• XLogP: 2.27
• TPSA: 104.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169150056) is 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CSc1nc2c(c(/N=C/C=C\N)n1)C(=O)N(C1C(O)CCCCC1(F)F)C2.

What is the InChIKey of 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is BAKMTKLHGZWICN-UTLHMQIPSA-N. The full InChI is InChI=1S/C17H21F2N5O2S/c1-27-16-22-10-9-24(13-11(25)5-2-3-6-17(13,18)19)15(26)12(10)14(23-16)21-8-4-7-20/h4,7-8,11,13,25H,2-3,5-6,9,20H2,1H3/b7-4-,21-8+.

What are the key properties of 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?

4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 397.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169150056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169150056 — identifiers, structure, computed properties (public domain)

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