2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol

C26H39N7O5 — CID 163477753

About 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol

2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol (PubChem CID 163477753) has the molecular formula C26H39N7O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol.

Molecular Properties

• Compound Name: 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol
• PubChem CID: 163477753
• Molecular Formula: C26H39N7O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.30
• IUPAC Name: 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol
• SMILES: CCOC(O)CN(Cc1cccc(CCN2CCCC2)c1)c1nc(NCC2CCCO2)nc(N)c1[N+](=O)[O-]
• InChI: InChI=1S/C26H39N7O5/c1-2-37-22(34)18-32(17-20-8-5-7-19(15-20)10-13-31-11-3-4-12-31)25-23(33(35)36)24(27)29-26(30-25)28-16-21-9-6-14-38-21/h5,7-8,15,21-22,34H,2-4,6,9-14,16-18H2,1H3,(H3,27,28,29,30)
• InChIKey: CBXLAMDMIKREEU-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 152.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol?

The IUPAC name of 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol (CID 163477753) is 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol.

What is the SMILES notation for 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol?

The canonical SMILES for 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol is CCOC(O)CN(Cc1cccc(CCN2CCCC2)c1)c1nc(NCC2CCCO2)nc(N)c1[N+](=O)[O-].

What is the InChIKey of 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol?

The InChIKey is CBXLAMDMIKREEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O5/c1-2-37-22(34)18-32(17-20-8-5-7-19(15-20)10-13-31-11-3-4-12-31)25-23(33(35)36)24(27)29-26(30-25)28-16-21-9-6-14-38-21/h5,7-8,15,21-22,34H,2-4,6,9-14,16-18H2,1H3,(H3,27,28,29,30).

What are the key properties of 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol?

2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol has a molecular weight of 529.64 g/mol, XLogP of 2.56, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol is sourced from PubChem (CID 163477753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).