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

C22H26ClN5O3 — CID 156843865

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

1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156843865) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156843865
• Molecular Formula: C22H26ClN5O3
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.17
• IUPAC Name: 1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(O)ccc2Cl)C3)C(C)C1
• InChI: InChI=1S/C22H26ClN5O3/c1-4-20(30)27-7-8-28(14(2)10-27)21-17-12-26(13-19(17)24-22(25-21)31-3)11-15-9-16(29)5-6-18(15)23/h4-6,9,14,29H,1,7-8,10-13H2,2-3H3
• InChIKey: BSHVVFSOBLUULO-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 156843865) is 1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(O)ccc2Cl)C3)C(C)C1.

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

The InChIKey is BSHVVFSOBLUULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-4-20(30)27-7-8-28(14(2)10-27)21-17-12-26(13-19(17)24-22(25-21)31-3)11-15-9-16(29)5-6-18(15)23/h4-6,9,14,29H,1,7-8,10-13H2,2-3H3.

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

1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 443.94 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).