9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide

C44H64N12O5 — CID 162134180

IUPAC9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide
SMILESCc1ncc(/C=C/C(O)CCCCc2cc(NC(=O)C(C)(C)C)nc(NC(=O)C(C)(C)C)n2)cn1.Cc1ncc(C(CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1
InChIInChI=1S/C26H38N6O3.C18H26N6O2/c1-17-27-15-18(16-28-17)12-13-20(33)11-9-8-10-19-14-21(30-22(34)25(2,3)4)31-24(29-19)32-23(35)26(5,6)7;1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15/h12-16,20,33H,8-11H2,1-7H3,(H2,29,30,31,32,34,35);9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24)/b13-12+;
InChIKeyZJAZBKMMTQBKNH-UEIGIMKUSA-N
MW841.08 g/mol
LogP6.82
Rot. Bonds19

About 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide

9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 162134180) has the molecular formula C44H64N12O5 and a molecular weight of 841.08 g/mol. Its IUPAC name is 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide
PubChem CID162134180
Molecular FormulaC44H64N12O5
Molecular Weight841.08 g/mol
Exact Mass840.51
IUPAC Name9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide
SMILESCc1ncc(/C=C/C(O)CCCCc2cc(NC(=O)C(C)(C)C)nc(NC(=O)C(C)(C)C)n2)cn1.Cc1ncc(C(CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1
InChIInChI=1S/C26H38N6O3.C18H26N6O2/c1-17-27-15-18(16-28-17)12-13-20(33)11-9-8-10-19-14-21(30-22(34)25(2,3)4)31-24(29-19)32-23(35)26(5,6)7;1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15/h12-16,20,33H,8-11H2,1-7H3,(H2,29,30,31,32,34,35);9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24)/b13-12+;
InChIKeyZJAZBKMMTQBKNH-UEIGIMKUSA-N
XLogP6.82
TPSA270.89 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500841.08
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide (CID 162134180) is 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide is Cc1ncc(/C=C/C(O)CCCCc2cc(NC(=O)C(C)(C)C)nc(NC(=O)C(C)(C)C)n2)cn1.Cc1ncc(C(CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1.
What is the InChIKey of 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is ZJAZBKMMTQBKNH-UEIGIMKUSA-N. The full InChI is InChI=1S/C26H38N6O3.C18H26N6O2/c1-17-27-15-18(16-28-17)12-13-20(33)11-9-8-10-19-14-21(30-22(34)25(2,3)4)31-24(29-19)32-23(35)26(5,6)7;1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15/h12-16,20,33H,8-11H2,1-7H3,(H2,29,30,31,32,34,35);9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24)/b13-12+;.
What are the key properties of 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide?
9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 841.08 g/mol, XLogP of 6.82, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 162134180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).