3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid

C29H38N8O4 — CID 166784740

About 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid

3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid (PubChem CID 166784740) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
• PubChem CID: 166784740
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
• SMILES: CN1CCCC1COc1nc(Nc2cccc(C(N)=O)c2)c(C#N)c(N2CCC3(C2)CN(C(=O)O)C3C(C)(C)C)n1
• InChI: InChI=1S/C29H38N8O4/c1-28(2,3)25-29(17-37(25)27(39)40)10-12-36(16-29)24-21(14-30)23(32-19-8-5-7-18(13-19)22(31)38)33-26(34-24)41-15-20-9-6-11-35(20)4/h5,7-8,13,20,25H,6,9-12,15-17H2,1-4H3,(H2,31,38)(H,39,40)(H,32,33,34)
• InChIKey: YUMBSBWYUDPXHJ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 160.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The IUPAC name of 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid (CID 166784740) is 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The canonical SMILES for 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid is CN1CCCC1COc1nc(Nc2cccc(C(N)=O)c2)c(C#N)c(N2CCC3(C2)CN(C(=O)O)C3C(C)(C)C)n1.

What is the InChIKey of 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The InChIKey is YUMBSBWYUDPXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-28(2,3)25-29(17-37(25)27(39)40)10-12-36(16-29)24-21(14-30)23(32-19-8-5-7-18(13-19)22(31)38)33-26(34-24)41-15-20-9-6-11-35(20)4/h5,7-8,13,20,25H,6,9-12,15-17H2,1-4H3,(H2,31,38)(H,39,40)(H,32,33,34).

What are the key properties of 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 562.68 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-7-[6-(3-carbamoylanilino)-5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 166784740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).