(1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile

C26H26N6O3 — CID 70167843

About (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile

(1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 70167843) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

• Compound Name: (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
• PubChem CID: 70167843
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2CCc3ccccc3[C@H]2C#N)c1OC
• InChI: InChI=1S/C26H26N6O3/c1-34-22-13-16(12-19-15-30-26(29)31-25(19)28)11-18(24(22)35-2)7-8-23(33)32-10-9-17-5-3-4-6-20(17)21(32)14-27/h3-8,11,13,15,21H,9-10,12H2,1-2H3,(H4,28,29,30,31)/b8-7+/t21-/m1/s1
• InChIKey: UILHBDQCVGFQPS-QQUYBBDPSA-N
• XLogP: 2.91
• TPSA: 140.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile?

The IUPAC name of (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 70167843) is (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

What is the SMILES notation for (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile?

The canonical SMILES for (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile is COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2CCc3ccccc3[C@H]2C#N)c1OC.

What is the InChIKey of (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile?

The InChIKey is UILHBDQCVGFQPS-QQUYBBDPSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-34-22-13-16(12-19-15-30-26(29)31-25(19)28)11-18(24(22)35-2)7-8-23(33)32-10-9-17-5-3-4-6-20(17)21(32)14-27/h3-8,11,13,15,21H,9-10,12H2,1-2H3,(H4,28,29,30,31)/b8-7+/t21-/m1/s1.

What are the key properties of (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile?

(1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 470.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 70167843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).