tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate

C30H40N8O4 — CID 90052523

About tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90052523) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 90052523
• Molecular Formula: C30H40N8O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.32
• IUPAC Name: tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: COCCCNc1nc(Nc2ccc3[nH]ncc3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H40N8O4/c1-30(2,3)42-29(40)38-16-8-11-25(38)27(39)32-14-7-5-6-10-21-19-33-28(36-26(21)31-15-9-17-41-4)35-23-12-13-24-22(18-23)20-34-37-24/h12-13,18-20,25H,5,7-9,11,14-17H2,1-4H3,(H,32,39)(H,34,37)(H2,31,33,35,36)/t25-/m0/s1
• InChIKey: XFIKJLVIAKAOJF-VWLOTQADSA-N
• XLogP: 4.19
• TPSA: 146.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate (CID 90052523) is tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate is COCCCNc1nc(Nc2ccc3[nH]ncc3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is XFIKJLVIAKAOJF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-30(2,3)42-29(40)38-16-8-11-25(38)27(39)32-14-7-5-6-10-21-19-33-28(36-26(21)31-15-9-17-41-4)35-23-12-13-24-22(18-23)20-34-37-24/h12-13,18-20,25H,5,7-9,11,14-17H2,1-4H3,(H,32,39)(H,34,37)(H2,31,33,35,36)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 4.19, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90052523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).