[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium

C28H38N9O4+ — CID 123322792

IUPAC[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium
SMILESCOCC[N+](=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)CC1
InChIInChI=1S/C28H38N9O4/c1-17(19-4-5-19)37-26-21(15-30-24(34-26)22-23(20-6-7-20)31-16-32-27(22)41-3)33-25(28(37)38)29-14-18-8-10-35(11-9-18)36(39)12-13-40-2/h15-20H,4-14H2,1-3H3,(H,29,33)/q+1
InChIKeyGDVNDLRWFSSHMO-UHFFFAOYSA-N
MW564.67 g/mol
LogP2.96
Rot. Bonds12

About [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium

[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium (PubChem CID 123322792) has the molecular formula C28H38N9O4+ and a molecular weight of 564.67 g/mol. Its IUPAC name is [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium.

Molecular Properties

Compound Name[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium
PubChem CID123322792
Molecular FormulaC28H38N9O4+
Molecular Weight564.67 g/mol
Exact Mass564.30
IUPAC Name[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium
SMILESCOCC[N+](=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)CC1
InChIInChI=1S/C28H38N9O4/c1-17(19-4-5-19)37-26-21(15-30-24(34-26)22-23(20-6-7-20)31-16-32-27(22)41-3)33-25(28(37)38)29-14-18-8-10-35(11-9-18)36(39)12-13-40-2/h15-20H,4-14H2,1-3H3,(H,29,33)/q+1
InChIKeyGDVNDLRWFSSHMO-UHFFFAOYSA-N
XLogP2.96
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium?
The IUPAC name of [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium (CID 123322792) is [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium.
What is the SMILES notation for [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium?
The canonical SMILES for [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium is COCC[N+](=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)CC1.
What is the InChIKey of [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium?
The InChIKey is GDVNDLRWFSSHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N9O4/c1-17(19-4-5-19)37-26-21(15-30-24(34-26)22-23(20-6-7-20)31-16-32-27(22)41-3)33-25(28(37)38)29-14-18-8-10-35(11-9-18)36(39)12-13-40-2/h15-20H,4-14H2,1-3H3,(H,29,33)/q+1.
What are the key properties of [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium?
[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium has a molecular weight of 564.67 g/mol, XLogP of 2.96, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]piperidin-1-yl]-(2-methoxyethyl)-oxoazanium is sourced from PubChem (CID 123322792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).