4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C45H54N8O7 — CID 160662831

About 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 160662831) has the molecular formula C45H54N8O7 and a molecular weight of 818.98 g/mol. Its IUPAC name is 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 160662831
• Molecular Formula: C45H54N8O7
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.41
• IUPAC Name: 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21.Cc1ccc(-c2c(C=O)n(CCCO)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C28H36N4O5.C17H18N4O2/c1-9-10-15-31-20(16-33)21(19-13-11-18(2)12-14-19)22-23(31)29-17-30-24(22)32(25(34)36-27(3,4)5)26(35)37-28(6,7)8;1-11-3-5-12(6-4-11)14-13(9-23)21(7-2-8-22)17-15(14)16(18)19-10-20-17/h11-14,16-17H,9-10,15H2,1-8H3;3-6,9-10,22H,2,7-8H2,1H3,(H2,18,19,20)
• InChIKey: RLXBZEPMMAUSKW-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 197.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 160662831) is 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21.Cc1ccc(-c2c(C=O)n(CCCO)c3ncnc(N)c23)cc1.

What is the InChIKey of 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is RLXBZEPMMAUSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5.C17H18N4O2/c1-9-10-15-31-20(16-33)21(19-13-11-18(2)12-14-19)22-23(31)29-17-30-24(22)32(25(34)36-27(3,4)5)26(35)37-28(6,7)8;1-11-3-5-12(6-4-11)14-13(9-23)21(7-2-8-22)17-15(14)16(18)19-10-20-17/h11-14,16-17H,9-10,15H2,1-8H3;3-6,9-10,22H,2,7-8H2,1H3,(H2,18,19,20).

What are the key properties of 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 818.98 g/mol, XLogP of 8.88, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 160662831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).