1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

C25H31N5O3 — CID 91586597

About 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 91586597) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 91586597
• Molecular Formula: C25H31N5O3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.24
• IUPAC Name: 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: C=CC[C@]1(C)OCc2c(N3C[C@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)NCC)cc3)nc21
• InChI: InChI=1S/C25H31N5O3/c1-4-12-25(3)21-20(15-32-25)23(30-13-18-10-11-19(14-30)33-18)29-22(28-21)16-6-8-17(9-7-16)27-24(31)26-5-2/h4,6-9,18-19H,1,5,10-15H2,2-3H3,(H2,26,27,31)/t18-,19+,25-/m0/s1
• InChIKey: BIGHMQCMVTZHJH-CEYNDMKZSA-N
• XLogP: 3.97
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 91586597) is 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea is C=CC[C@]1(C)OCc2c(N3C[C@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)NCC)cc3)nc21.

What is the InChIKey of 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is BIGHMQCMVTZHJH-CEYNDMKZSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-4-12-25(3)21-20(15-32-25)23(30-13-18-10-11-19(14-30)33-18)29-22(28-21)16-6-8-17(9-7-16)27-24(31)26-5-2/h4,6-9,18-19H,1,5,10-15H2,2-3H3,(H2,26,27,31)/t18-,19+,25-/m0/s1.

What are the key properties of 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 449.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 91586597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).