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

C26H36N6O4 — CID 67177390

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

1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67177390) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 67177390
• Molecular Formula: C26H36N6O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.28
• IUPAC Name: 1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-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(=O)[C@@H](O)C(C)C)C3)cc1
• InChI: InChI=1S/C26H36N6O4/c1-5-27-26(35)28-19-8-6-18(7-9-19)23-29-21-14-31(25(34)22(33)16(2)3)11-10-20(21)24(30-23)32-12-13-36-15-17(32)4/h6-9,16-17,22,33H,5,10-15H2,1-4H3,(H2,27,28,35)/t17-,22-/m0/s1
• InChIKey: RJPVGUZQZVQQRD-JTSKRJEESA-N
• XLogP: 2.41
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67177390) is 1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-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(=O)[C@@H](O)C(C)C)C3)cc1.

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

The InChIKey is RJPVGUZQZVQQRD-JTSKRJEESA-N. The full InChI is InChI=1S/C26H36N6O4/c1-5-27-26(35)28-19-8-6-18(7-9-19)23-29-21-14-31(25(34)22(33)16(2)3)11-10-20(21)24(30-23)32-12-13-36-15-17(32)4/h6-9,16-17,22,33H,5,10-15H2,1-4H3,(H2,27,28,35)/t17-,22-/m0/s1.

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

1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 496.61 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67177390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).