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

C25H31N9O2 — CID 59239385

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

1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea (PubChem CID 59239385) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea
• PubChem CID: 59239385
• Molecular Formula: C25H31N9O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.26
• IUPAC Name: 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(C)ncn2)C3)cn1
• InChI: InChI=1S/C25H31N9O2/c1-4-26-25(35)31-21-6-5-18(12-27-21)23-30-20-13-33(22-11-16(2)28-15-29-22)8-7-19(20)24(32-23)34-9-10-36-14-17(34)3/h5-6,11-12,15,17H,4,7-10,13-14H2,1-3H3,(H2,26,27,31,35)/t17-/m0/s1
• InChIKey: KQARHHLUSBXOQM-KRWDZBQOSA-N
• XLogP: 2.57
• TPSA: 121.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea (CID 59239385) is 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea.

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

The canonical SMILES for 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(C)ncn2)C3)cn1.

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

The InChIKey is KQARHHLUSBXOQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-4-26-25(35)31-21-6-5-18(12-27-21)23-30-20-13-33(22-11-16(2)28-15-29-22)8-7-19(20)24(32-23)34-9-10-36-14-17(34)3/h5-6,11-12,15,17H,4,7-10,13-14H2,1-3H3,(H2,26,27,31,35)/t17-/m0/s1.

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

1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea has a molecular weight of 489.58 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 59239385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).