(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C29H29N5O3S — CID 70167000

About (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 70167000) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
• PubChem CID: 70167000
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2CCc3ccccc3C2c2cccs2)c1OC
• InChI: InChI=1S/C29H29N5O3S/c1-36-24-16-18(14-20-17-32-29(31)33-28(20)30)15-22(27(24)37-2)23(35)10-12-34-11-9-19-6-3-4-7-21(19)26(34)25-8-5-13-38-25/h3-8,10,12-13,15-17,26H,9,11,14H2,1-2H3,(H4,30,31,32,33)/b12-10+
• InChIKey: CTMVQTJVBQNWCN-ZRDIBKRKSA-N
• XLogP: 4.65
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 70167000) is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2CCc3ccccc3C2c2cccs2)c1OC.

What is the InChIKey of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?

The InChIKey is CTMVQTJVBQNWCN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-36-24-16-18(14-20-17-32-29(31)33-28(20)30)15-22(27(24)37-2)23(35)10-12-34-11-9-19-6-3-4-7-21(19)26(34)25-8-5-13-38-25/h3-8,10,12-13,15-17,26H,9,11,14H2,1-2H3,(H4,30,31,32,33)/b12-10+.

What are the key properties of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 527.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 70167000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).