(4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C32H41FN8S — CID 168910781

About (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168910781) has the molecular formula C32H41FN8S and a molecular weight of 588.80 g/mol. Its IUPAC name is (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168910781
• Molecular Formula: C32H41FN8S
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.32
• IUPAC Name: (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: [H]/N=C(C(/CCC)=C(\C)[C@H]1CCCc2sc(F)c(C#N)c21)\c1nc(CCC2CCCN2C)cc(/N=C/C=C(\N)C(=C)N)n1
• InChI: InChI=1S/C32H41FN8S/c1-5-8-24(19(2)23-10-6-11-27-29(23)25(18-34)31(33)42-27)30(37)32-39-21(12-13-22-9-7-16-41(22)4)17-28(40-32)38-15-14-26(36)20(3)35/h14-15,17,22-23,37H,3,5-13,16,35-36H2,1-2,4H3/b24-19+,26-14-,37-30-,38-15+/t22?,23-/m1/s1
• InChIKey: YMKIKEQBXHUBGL-WRGJZUROSA-N
• XLogP: 6.20
• TPSA: 141.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168910781) is (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is [H]/N=C(C(/CCC)=C(\C)[C@H]1CCCc2sc(F)c(C#N)c21)\c1nc(CCC2CCCN2C)cc(/N=C/C=C(\N)C(=C)N)n1.

What is the InChIKey of (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is YMKIKEQBXHUBGL-WRGJZUROSA-N. The full InChI is InChI=1S/C32H41FN8S/c1-5-8-24(19(2)23-10-6-11-27-29(23)25(18-34)31(33)42-27)30(37)32-39-21(12-13-22-9-7-16-41(22)4)17-28(40-32)38-15-14-26(36)20(3)35/h14-15,17,22-23,37H,3,5-13,16,35-36H2,1-2,4H3/b24-19+,26-14-,37-30-,38-15+/t22?,23-/m1/s1.

What are the key properties of (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 588.80 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168910781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).