1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea

C25H32N8O4 — CID 66687922

About 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea

1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (PubChem CID 66687922) has the molecular formula C25H32N8O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
• PubChem CID: 66687922
• Molecular Formula: C25H32N8O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.25
• IUPAC Name: 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
• SMILES: CC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CN(C(=O)CCNC(N)=O)C2
• InChI: InChI=1S/C25H32N8O4/c1-15-14-37-11-10-33(15)23-19-12-32(21(34)8-9-27-24(26)35)13-20(19)30-22(31-23)16-2-4-17(5-3-16)28-25(36)29-18-6-7-18/h2-5,15,18H,6-14H2,1H3,(H3,26,27,35)(H2,28,29,36)
• InChIKey: JUDZOOIBNGQSAK-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 154.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?

The IUPAC name of 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (CID 66687922) is 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.

What is the SMILES notation for 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is CC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CN(C(=O)CCNC(N)=O)C2.

What is the InChIKey of 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?

The InChIKey is JUDZOOIBNGQSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O4/c1-15-14-37-11-10-33(15)23-19-12-32(21(34)8-9-27-24(26)35)13-20(19)30-22(31-23)16-2-4-17(5-3-16)28-25(36)29-18-6-7-18/h2-5,15,18H,6-14H2,1H3,(H3,26,27,35)(H2,28,29,36).

What are the key properties of 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?

1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea has a molecular weight of 508.58 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 66687922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).