1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C27H37N9O2 — CID 57424617

About 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 57424617) has the molecular formula C27H37N9O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• PubChem CID: 57424617
• Molecular Formula: C27H37N9O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.31
• IUPAC Name: 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• SMILES: CCn1nc(CN2CCN(C)CC2)c2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21
• InChI: InChI=1S/C27H37N9O2/c1-4-36-26-23(22(32-36)17-34-13-11-33(3)12-14-34)25(35-15-20-9-10-21(16-35)38-20)30-24(31-26)18-5-7-19(8-6-18)29-27(37)28-2/h5-8,20-21H,4,9-17H2,1-3H3,(H2,28,29,37)
• InChIKey: RCHWHILZANOZHZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The IUPAC name of 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 57424617) is 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

What is the SMILES notation for 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The canonical SMILES for 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CCn1nc(CN2CCN(C)CC2)c2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21.

What is the InChIKey of 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The InChIKey is RCHWHILZANOZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O2/c1-4-36-26-23(22(32-36)17-34-13-11-33(3)12-14-34)25(35-15-20-9-10-21(16-35)38-20)30-24(31-26)18-5-7-19(8-6-18)29-27(37)28-2/h5-8,20-21H,4,9-17H2,1-3H3,(H2,28,29,37).

What are the key properties of 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 519.65 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 57424617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).