1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C27H32N8O2 — CID 59239133

About 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 59239133) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• PubChem CID: 59239133
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2cc(C4CC4)ncn2)C3)cc1
• InChI: InChI=1S/C27H32N8O2/c1-2-28-27(36)31-20-7-5-19(6-8-20)25-32-23-16-35(24-15-22(18-3-4-18)29-17-30-24)10-9-21(23)26(33-25)34-11-13-37-14-12-34/h5-8,15,17-18H,2-4,9-14,16H2,1H3,(H2,28,31,36)
• InChIKey: CXYMRYKYXKXAJS-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 59239133) is 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2cc(C4CC4)ncn2)C3)cc1.

What is the InChIKey of 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The InChIKey is CXYMRYKYXKXAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-2-28-27(36)31-20-7-5-19(6-8-20)25-32-23-16-35(24-15-22(18-3-4-18)29-17-30-24)10-9-21(23)26(33-25)34-11-13-37-14-12-34/h5-8,15,17-18H,2-4,9-14,16H2,1H3,(H2,28,31,36).

What are the key properties of 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 500.61 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 59239133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).