N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide

C24H28N6O2 — CID 176780617

IUPACN-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide
SMILESNc1nc2c(ncn2CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]1
InChIInChI=1S/C24H28N6O2/c25-23-28-21-20(22(32)29-23)26-13-30(21)6-5-19(31)27-18-3-1-17(2-4-18)24-10-14-7-15(11-24)9-16(8-14)12-24/h1-4,13-16H,5-12H2,(H,27,31)(H3,25,28,29,32)
InChIKeySXUQKKANENGMQG-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.20
Rot. Bonds5

About N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide

N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide (PubChem CID 176780617) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide
PubChem CID176780617
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC NameN-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide
SMILESNc1nc2c(ncn2CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]1
InChIInChI=1S/C24H28N6O2/c25-23-28-21-20(22(32)29-23)26-13-30(21)6-5-19(31)27-18-3-1-17(2-4-18)24-10-14-7-15(11-24)9-16(8-14)12-24/h1-4,13-16H,5-12H2,(H,27,31)(H3,25,28,29,32)
InChIKeySXUQKKANENGMQG-UHFFFAOYSA-N
XLogP3.20
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1-adamantyl)phenyl]-3-(2,6-dioxo-3H-purin-9-yl)propanamide
CID 176780615
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide
CID 135418394
N-[4-(1-adamantyl)phenyl]-3-(5-cyano-2,4-dioxopyrimidin-1-yl)propanamide
CID 176780636
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
CID 135422925
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 135528846
3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide
CID 176780614
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide (CID 176780617) is N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide is Nc1nc2c(ncn2CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide?
The InChIKey is SXUQKKANENGMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c25-23-28-21-20(22(32)29-23)26-13-30(21)6-5-19(31)27-18-3-1-17(2-4-18)24-10-14-7-15(11-24)9-16(8-14)12-24/h1-4,13-16H,5-12H2,(H,27,31)(H3,25,28,29,32).
What are the key properties of N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide?
N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide has a molecular weight of 432.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide is sourced from PubChem (CID 176780617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).