tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate

C31H42N8O4 — CID 90053164

About tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90053164) has the molecular formula C31H42N8O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 90053164
• Molecular Formula: C31H42N8O4
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.33
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCCNc1nc(Nc2ccc3c(OC)nn(C)c3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42N8O4/c1-7-16-32-26-21(20-34-29(36-26)35-22-14-15-23-25(19-22)38(5)37-28(23)42-6)12-9-8-10-17-33-27(40)24-13-11-18-39(24)30(41)43-31(2,3)4/h14-15,19-20,24H,7-8,10-11,13,16-18H2,1-6H3,(H,33,40)(H2,32,34,35,36)/t24-/m0/s1
• InChIKey: BFBHJTYRPSVWTI-DEOSSOPVSA-N
• XLogP: 4.58
• TPSA: 135.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate (CID 90053164) is tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate is CCCNc1nc(Nc2ccc3c(OC)nn(C)c3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is BFBHJTYRPSVWTI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H42N8O4/c1-7-16-32-26-21(20-34-29(36-26)35-22-14-15-23-25(19-22)38(5)37-28(23)42-6)12-9-8-10-17-33-27(40)24-13-11-18-39(24)30(41)43-31(2,3)4/h14-15,19-20,24H,7-8,10-11,13,16-18H2,1-6H3,(H,33,40)(H2,32,34,35,36)/t24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 590.73 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90053164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).