5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine

C27H37N11O — CID 58514313

About 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 58514313) has the molecular formula C27H37N11O and a molecular weight of 531.67 g/mol. Its IUPAC name is 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 58514313
• Molecular Formula: C27H37N11O
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.32
• IUPAC Name: 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: C=C(N1CCC(n2ncc3c(-c4cnc(N)nc4)nc(N4CC5CCC(C4)O5)nc32)CC1)N1CCN(C)CC1
• InChI: InChI=1S/C27H37N11O/c1-18(36-11-9-34(2)10-12-36)35-7-5-20(6-8-35)38-25-23(15-31-38)24(19-13-29-26(28)30-14-19)32-27(33-25)37-16-21-3-4-22(17-37)39-21/h13-15,20-22H,1,3-12,16-17H2,2H3,(H2,28,29,30)
• InChIKey: MTYDOJSRMOUKOO-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 58514313) is 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine is C=C(N1CCC(n2ncc3c(-c4cnc(N)nc4)nc(N4CC5CCC(C4)O5)nc32)CC1)N1CCN(C)CC1.

What is the InChIKey of 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is MTYDOJSRMOUKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N11O/c1-18(36-11-9-34(2)10-12-36)35-7-5-20(6-8-35)38-25-23(15-31-38)24(19-13-29-26(28)30-14-19)32-27(33-25)37-16-21-3-4-22(17-37)39-21/h13-15,20-22H,1,3-12,16-17H2,2H3,(H2,28,29,30).

What are the key properties of 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 531.67 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[1-(4-methylpiperazin-1-yl)ethenyl]piperidin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 58514313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).