1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C26H36N6O3 — CID 59239539

About 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 59239539) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 59239539
• Molecular Formula: C26H36N6O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.28
• IUPAC Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C[C@H]2CCCO2)C3)cc1
• InChI: InChI=1S/C26H36N6O3/c1-3-27-26(33)28-20-8-6-19(7-9-20)24-29-23-16-31(15-21-5-4-13-35-21)11-10-22(23)25(30-24)32-12-14-34-17-18(32)2/h6-9,18,21H,3-5,10-17H2,1-2H3,(H2,27,28,33)/t18-,21+/m0/s1
• InChIKey: VOSAEYQHGSZZBF-GHTZIAJQSA-N
• XLogP: 3.05
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 59239539) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C[C@H]2CCCO2)C3)cc1.

What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is VOSAEYQHGSZZBF-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-3-27-26(33)28-20-8-6-19(7-9-20)24-29-23-16-31(15-21-5-4-13-35-21)11-10-22(23)25(30-24)32-12-14-34-17-18(32)2/h6-9,18,21H,3-5,10-17H2,1-2H3,(H2,27,28,33)/t18-,21+/m0/s1.

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

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 480.61 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59239539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).