1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H27ClN6O3 — CID 156843621

About 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 156843621) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156843621
• Molecular Formula: C22H27ClN6O3
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.18
• IUPAC Name: 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN)nc3c2CN(Cc2cc(O)ccc2Cl)C3)CC1
• InChI: InChI=1S/C22H27ClN6O3/c1-2-20(31)28-6-8-29(9-7-28)21-17-13-27(12-15-11-16(30)3-4-18(15)23)14-19(17)25-22(26-21)32-10-5-24/h2-4,11,30H,1,5-10,12-14,24H2
• InChIKey: BZWFSSIHGGAMKB-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	1.52
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 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 156843621) is 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN)nc3c2CN(Cc2cc(O)ccc2Cl)C3)CC1.

What is the InChIKey of 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BZWFSSIHGGAMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-2-20(31)28-6-8-29(9-7-28)21-17-13-27(12-15-11-16(30)3-4-18(15)23)14-19(17)25-22(26-21)32-10-5-24/h2-4,11,30H,1,5-10,12-14,24H2.

What are the key properties of 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 458.95 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-aminoethoxy)-6-[(2-chloro-5-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).