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

C27H38N6O3 — CID 59239484

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

1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 59239484) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• PubChem CID: 59239484
• Molecular Formula: C27H38N6O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.30
• IUPAC Name: 1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN([C@H]2COC(C)(C)C2)C3)cc1
• InChI: InChI=1S/C27H38N6O3/c1-5-28-26(34)29-20-8-6-19(7-9-20)24-30-23-15-32(21-14-27(3,4)36-17-21)11-10-22(23)25(31-24)33-12-13-35-16-18(33)2/h6-9,18,21H,5,10-17H2,1-4H3,(H2,28,29,34)/t18-,21+/m0/s1
• InChIKey: KWRMWSOLLBNFMI-GHTZIAJQSA-N
• XLogP: 3.44
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 59239484) is 1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-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-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN([C@H]2COC(C)(C)C2)C3)cc1.

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

The InChIKey is KWRMWSOLLBNFMI-GHTZIAJQSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-5-28-26(34)29-20-8-6-19(7-9-20)24-30-23-15-32(21-14-27(3,4)36-17-21)11-10-22(23)25(31-24)33-12-13-35-16-18(33)2/h6-9,18,21H,5,10-17H2,1-4H3,(H2,28,29,34)/t18-,21+/m0/s1.

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

1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 494.64 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 59239484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).