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

C28H31N9O3 — CID 57424509

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

1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (PubChem CID 57424509) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
• PubChem CID: 57424509
• Molecular Formula: C28H31N9O3
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.25
• IUPAC Name: 1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
• SMILES: Cn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3)nc21
• InChI: InChI=1S/C28H31N9O3/c1-35-26-23(15-30-35)27(37-16-21-7-8-22(17-37)40-21)34-25(33-26)18-2-4-19(5-3-18)31-28(38)32-20-6-9-24(29-14-20)36-10-12-39-13-11-36/h2-6,9,14-15,21-22H,7-8,10-13,16-17H2,1H3,(H2,31,32,38)
• InChIKey: UFQYFACWJGZKBQ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (CID 57424509) is 1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.

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

The canonical SMILES for 1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is Cn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3)nc21.

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

The InChIKey is UFQYFACWJGZKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-35-26-23(15-30-35)27(37-16-21-7-8-22(17-37)40-21)34-25(33-26)18-2-4-19(5-3-18)31-28(38)32-20-6-9-24(29-14-20)36-10-12-39-13-11-36/h2-6,9,14-15,21-22H,7-8,10-13,16-17H2,1H3,(H2,31,32,38).

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

1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea has a molecular weight of 541.62 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is sourced from PubChem (CID 57424509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).