1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C25H34N6O2 — CID 67276464

About 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67276464) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 67276464
• Molecular Formula: C25H34N6O2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.27
• IUPAC Name: 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@H]5CC[C@@H](C4)O5)n2)CCN(C(C)C)C3)cc1
• InChI: InChI=1S/C25H34N6O2/c1-4-26-25(32)27-18-7-5-17(6-8-18)23-28-22-15-30(16(2)3)12-11-21(22)24(29-23)31-13-19-9-10-20(14-31)33-19/h5-8,16,19-20H,4,9-15H2,1-3H3,(H2,26,27,32)/t19-,20+
• InChIKey: BHCAYEAZLNNTDV-BGYRXZFFSA-N
• XLogP: 3.42
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67276464) is 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@H]5CC[C@@H](C4)O5)n2)CCN(C(C)C)C3)cc1.

What is the InChIKey of 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is BHCAYEAZLNNTDV-BGYRXZFFSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-4-26-25(32)27-18-7-5-17(6-8-18)23-28-22-15-30(16(2)3)12-11-21(22)24(29-23)31-13-19-9-10-20(14-31)33-19/h5-8,16,19-20H,4,9-15H2,1-3H3,(H2,26,27,32)/t19-,20+.

What are the key properties of 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 450.59 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67276464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).