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

C30H39FN8O3 — CID 90052976

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

tert-butyl (2S)-2-[5-[2-[(3-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90052976) has the molecular formula C30H39FN8O3 and a molecular weight of 578.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[(3-fluoro-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-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 90052976
• Molecular Formula: C30H39FN8O3
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.31
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[(3-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCCNc1nc(Nc2ccc3c(F)nn(C)c3c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H39FN8O3/c1-6-15-32-26-20(19-34-28(36-26)35-21-13-14-22-24(18-21)38(5)37-25(22)31)11-8-7-9-16-33-27(40)23-12-10-17-39(23)29(41)42-30(2,3)4/h13-14,18-19,23H,6-7,9-10,12,15-17H2,1-5H3,(H,33,40)(H2,32,34,35,36)/t23-/m0/s1
• InChIKey: JYRFTZOWMROLIP-QHCPKHFHSA-N
• XLogP: 4.72
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
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-[(3-fluoro-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-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate (CID 90052976) is tert-butyl (2S)-2-[5-[2-[(3-fluoro-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-fluoro-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-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate is CCCNc1nc(Nc2ccc3c(F)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-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is JYRFTZOWMROLIP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39FN8O3/c1-6-15-32-26-20(19-34-28(36-26)35-21-13-14-22-24(18-21)38(5)37-25(22)31)11-8-7-9-16-33-27(40)23-12-10-17-39(23)29(41)42-30(2,3)4/h13-14,18-19,23H,6-7,9-10,12,15-17H2,1-5H3,(H,33,40)(H2,32,34,35,36)/t23-/m0/s1.

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

tert-butyl (2S)-2-[5-[2-[(3-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 578.69 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[(3-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90052976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).