1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

C22H27FN6O2 — CID 134242123

About 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 134242123) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
• PubChem CID: 134242123
• Molecular Formula: C22H27FN6O2
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.22
• IUPAC Name: 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
• SMILES: NC1CCN(c2ncc(CN3C(=O)C4(CC4)c4ccc(F)cc43)c(NCCCO)n2)C1
• InChI: InChI=1S/C22H27FN6O2/c23-15-2-3-17-18(10-15)29(20(31)22(17)5-6-22)12-14-11-26-21(28-8-4-16(24)13-28)27-19(14)25-7-1-9-30/h2-3,10-11,16,30H,1,4-9,12-13,24H2,(H,25,26,27)
• InChIKey: YORVJBFGWODASH-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?

The IUPAC name of 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (CID 134242123) is 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.

What is the SMILES notation for 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?

The canonical SMILES for 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is NC1CCN(c2ncc(CN3C(=O)C4(CC4)c4ccc(F)cc43)c(NCCCO)n2)C1.

What is the InChIKey of 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?

The InChIKey is YORVJBFGWODASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c23-15-2-3-17-18(10-15)29(20(31)22(17)5-6-22)12-14-11-26-21(28-8-4-16(24)13-28)27-19(14)25-7-1-9-30/h2-3,10-11,16,30H,1,4-9,12-13,24H2,(H,25,26,27).

What are the key properties of 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?

1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 426.50 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[2-(3-aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 134242123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).