1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea

C26H35N7O3 — CID 66559007

About 1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea

1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea (PubChem CID 66559007) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
• PubChem CID: 66559007
• Molecular Formula: C26H35N7O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.28
• IUPAC Name: 1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1nc2c(c(-c3ccc(NC(=O)NC4CC4)cc3)n1)CN(C(=O)CCN(C)C)C2
• InChI: InChI=1S/C26H35N7O3/c1-17-16-36-13-12-33(17)25-29-22-15-32(23(34)10-11-31(2)3)14-21(22)24(30-25)18-4-6-19(7-5-18)27-26(35)28-20-8-9-20/h4-7,17,20H,8-16H2,1-3H3,(H2,27,28,35)/t17-/m0/s1
• InChIKey: IHWGACUWFRQZET-KRWDZBQOSA-N
• XLogP: 2.45
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea (CID 66559007) is 1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea.

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

The canonical SMILES for 1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea is C[C@H]1COCCN1c1nc2c(c(-c3ccc(NC(=O)NC4CC4)cc3)n1)CN(C(=O)CCN(C)C)C2.

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

The InChIKey is IHWGACUWFRQZET-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-17-16-36-13-12-33(17)25-29-22-15-32(23(34)10-11-31(2)3)14-21(22)24(30-25)18-4-6-19(7-5-18)27-26(35)28-20-8-9-20/h4-7,17,20H,8-16H2,1-3H3,(H2,27,28,35)/t17-/m0/s1.

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

1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea has a molecular weight of 493.61 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 66559007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).