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

C32H39N9O2 — CID 45488033

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

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 45488033) has the molecular formula C32H39N9O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
• PubChem CID: 45488033
• Molecular Formula: C32H39N9O2
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.32
• IUPAC Name: 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
• SMILES: CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3)nc21
• InChI: InChI=1S/C32H39N9O2/c1-3-41-31-28(18-33-41)30(40-20-26-12-13-27(21-40)43-26)36-29(37-31)23-6-10-25(11-7-23)35-32(42)34-24-8-4-22(5-9-24)19-39-16-14-38(2)15-17-39/h4-11,18,26-27H,3,12-17,19-21H2,1-2H3,(H2,34,35,42)
• InChIKey: FTRSKAKWKUDZKU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 45488033) is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3)nc21.

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

The InChIKey is FTRSKAKWKUDZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O2/c1-3-41-31-28(18-33-41)30(40-20-26-12-13-27(21-40)43-26)36-29(37-31)23-6-10-25(11-7-23)35-32(42)34-24-8-4-22(5-9-24)19-39-16-14-38(2)15-17-39/h4-11,18,26-27H,3,12-17,19-21H2,1-2H3,(H2,34,35,42).

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

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 581.73 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 45488033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).