bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride

C48H67ClN22O4 — CID 158505856

About bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride

bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride (PubChem CID 158505856) has the molecular formula C48H67ClN22O4 and a molecular weight of 1051.67 g/mol. Its IUPAC name is bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride.

Molecular Properties

• Compound Name: bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride
• PubChem CID: 158505856
• Molecular Formula: C48H67ClN22O4
• Molecular Weight: 1051.67 g/mol
• Exact Mass: 1050.54
• IUPAC Name: bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride
• SMILES: CN1CCN(C(=O)N2CCC(n3ncc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)CC1.CN1CCN(C(=O)N2CCC(n3ncc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)CC1.Cl
• InChI: InChI=1S/2C24H33N11O2.ClH/c2*1-31-6-8-34(9-7-31)24(36)33-4-2-18(3-5-33)35-21-19(16-28-35)20(17-14-26-22(25)27-15-17)29-23(30-21)32-10-12-37-13-11-32;/h2*14-16,18H,2-13H2,1H3,(H2,25,26,27);1H
• InChIKey: OHNVVIQFHHOFAC-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 269.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.67
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride?

The IUPAC name of bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride (CID 158505856) is bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride.

What is the SMILES notation for bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride?

The canonical SMILES for bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride is CN1CCN(C(=O)N2CCC(n3ncc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)CC1.CN1CCN(C(=O)N2CCC(n3ncc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)CC1.Cl.

What is the InChIKey of bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride?

The InChIKey is OHNVVIQFHHOFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H33N11O2.ClH/c2*1-31-6-8-34(9-7-31)24(36)33-4-2-18(3-5-33)35-21-19(16-28-35)20(17-14-26-22(25)27-15-17)29-23(30-21)32-10-12-37-13-11-32;/h2*14-16,18H,2-13H2,1H3,(H2,25,26,27);1H.

What are the key properties of bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride?

bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride has a molecular weight of 1051.67 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone);hydrochloride is sourced from PubChem (CID 158505856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).