4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane

C₅₀H₇₄N₁₄O₇ — CID 158859748

About 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane

4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane (PubChem CID 158859748) has the molecular formula C₅₀H₇₄N₁₄O₇ and a molecular weight of 983.23 g/mol. Its IUPAC name is 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane.

Molecular Properties

• Compound Name: 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane
• PubChem CID: 158859748
• Molecular Formula: C₅₀H₇₄N₁₄O₇
• Molecular Weight: 983.23 g/mol
• Exact Mass: 982.59
• IUPAC Name: 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane
• SMILES: C.C.CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(NCC2CCCO2)nc(N)c1[N+](=O)[O-].Nc1nc(NCC2CCCO2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1
• InChI: InChI=1S/C25H35N7O5.C23H31N7O2.2CH4/c1-2-36-21(33)17-31(16-19-8-5-7-18(13-19)15-30-10-3-4-11-30)24-22(32(34)35)23(26)28-25(29-24)27-14-20-9-6-12-37-20;24-21-20-22(28-23(27-21)25-12-18-7-4-10-32-18)30(15-19(31)26-20)14-17-6-3-5-16(11-17)13-29-8-1-2-9-29;;/h5,7-8,13,20H,2-4,6,9-12,14-17H2,1H3,(H3,26,27,28,29);3,5-6,11,18H,1-2,4,7-10,12-15H2,(H,26,31)(H3,24,25,27,28);2*1H4
• InChIKey: JAMWFONZWZMLDQ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 257.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.23
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane?

The IUPAC name of 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane (CID 158859748) is 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane.

What is the SMILES notation for 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane?

The canonical SMILES for 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane is C.C.CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(NCC2CCCO2)nc(N)c1[N+](=O)[O-].Nc1nc(NCC2CCCO2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1.

What is the InChIKey of 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane?

The InChIKey is JAMWFONZWZMLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5.C23H31N7O2.2CH4/c1-2-36-21(33)17-31(16-19-8-5-7-18(13-19)15-30-10-3-4-11-30)24-22(32(34)35)23(26)28-25(29-24)27-14-20-9-6-12-37-20;24-21-20-22(28-23(27-21)25-12-18-7-4-10-32-18)30(15-19(31)26-20)14-17-6-3-5-16(11-17)13-29-8-1-2-9-29;;/h5,7-8,13,20H,2-4,6,9-12,14-17H2,1H3,(H3,26,27,28,29);3,5-6,11,18H,1-2,4,7-10,12-15H2,(H,26,31)(H3,24,25,27,28);2*1H4.

What are the key properties of 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane?

4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane has a molecular weight of 983.23 g/mol, XLogP of 6.20, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane is sourced from PubChem (CID 158859748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158859748 — identifiers, structure, computed properties (public domain)

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