[2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C29H36ClN7O2S — CID 155686744

About [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155686744) has the molecular formula C29H36ClN7O2S and a molecular weight of 582.17 g/mol. Its IUPAC name is [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 155686744
• Molecular Formula: C29H36ClN7O2S
• Molecular Weight: 582.17 g/mol
• Exact Mass: 581.23
• IUPAC Name: [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• SMILES: CC(Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1ccc(-c2ccccc2CN2CCN(C)CC2)s1
• InChI: InChI=1S/C29H36ClN7O2S/c1-20(25-7-8-26(40-25)22-6-4-3-5-21(22)17-35-11-9-34(2)10-12-35)31-27-23-18-37(19-24(23)32-28(30)33-27)29(38)36-13-15-39-16-14-36/h3-8,20H,9-19H2,1-2H3,(H,31,32,33)
• InChIKey: IJZHIVNBSNGNMM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.17
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155686744) is [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is CC(Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1ccc(-c2ccccc2CN2CCN(C)CC2)s1.

What is the InChIKey of [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The InChIKey is IJZHIVNBSNGNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O2S/c1-20(25-7-8-26(40-25)22-6-4-3-5-21(22)17-35-11-9-34(2)10-12-35)31-27-23-18-37(19-24(23)32-28(30)33-27)29(38)36-13-15-39-16-14-36/h3-8,20H,9-19H2,1-2H3,(H,31,32,33).

What are the key properties of [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

[2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 582.17 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[1-[5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).