tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

C69H90Cl3N19O11 — CID 159897852

About tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 159897852) has the molecular formula C69H90Cl3N19O11 and a molecular weight of 1467.96 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
• PubChem CID: 159897852
• Molecular Formula: C69H90Cl3N19O11
• Molecular Weight: 1467.96 g/mol
• Exact Mass: 1465.61
• IUPAC Name: tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCOCC3)c2C1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CNC3)cc1
• InChI: InChI=1S/C24H32N6O4.C19H24N6O2.C15H21ClN4O3.C11H13Cl2N3O2/c1-5-25-22(31)26-17-8-6-16(7-9-17)20-27-19-15-30(23(32)34-24(2,3)4)14-18(19)21(28-20)29-10-12-33-13-11-29;1-2-21-19(26)22-14-5-3-13(4-6-14)17-23-16-12-20-11-15(16)18(24-17)25-7-9-27-10-8-25;1-15(2,3)23-14(21)20-8-10-11(9-20)17-13(16)18-12(10)19-4-6-22-7-5-19;1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h6-9H,5,10-15H2,1-4H3,(H2,25,26,31);3-6,20H,2,7-12H2,1H3,(H2,21,22,26);4-9H2,1-3H3;4-5H2,1-3H3
• InChIKey: NVOPAPUYQCRSTD-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 323.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.96
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?

The IUPAC name of tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 159897852) is tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.

What is the SMILES notation for tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?

The canonical SMILES for tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCOCC3)c2C1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CNC3)cc1.

What is the InChIKey of tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?

The InChIKey is NVOPAPUYQCRSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4.C19H24N6O2.C15H21ClN4O3.C11H13Cl2N3O2/c1-5-25-22(31)26-17-8-6-16(7-9-17)20-27-19-15-30(23(32)34-24(2,3)4)14-18(19)21(28-20)29-10-12-33-13-11-29;1-2-21-19(26)22-14-5-3-13(4-6-14)17-23-16-12-20-11-15(16)18(24-17)25-7-9-27-10-8-25;1-15(2,3)23-14(21)20-8-10-11(9-20)17-13(16)18-12(10)19-4-6-22-7-5-19;1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h6-9H,5,10-15H2,1-4H3,(H2,25,26,31);3-6,20H,2,7-12H2,1H3,(H2,21,22,26);4-9H2,1-3H3;4-5H2,1-3H3.

What are the key properties of tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?

tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 1467.96 g/mol, XLogP of 10.35, 9 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 159897852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).