2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide

C22H29N5O — CID 122308220

IUPAC2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C22H29N5O/c28-21(14-22-11-16-7-17(12-22)9-18(8-16)13-22)24-4-3-23-19-10-20(26-15-25-19)27-5-1-2-6-27/h1-2,5-6,10,15-18H,3-4,7-9,11-14H2,(H,24,28)(H,23,25,26)
InChIKeyQQHRNSWESBXXTD-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.40
Rot. Bonds7

About 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide

2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide (PubChem CID 122308220) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
PubChem CID122308220
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C22H29N5O/c28-21(14-22-11-16-7-17(12-22)9-18(8-16)13-22)24-4-3-23-19-10-20(26-15-25-19)27-5-1-2-6-27/h1-2,5-6,10,15-18H,3-4,7-9,11-14H2,(H,24,28)(H,23,25,26)
InChIKeyQQHRNSWESBXXTD-UHFFFAOYSA-N
XLogP3.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327983
2-(1-adamantyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]acetamide
CID 122327239
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122308040
4-propyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]thiadiazole-5-carboxamide
CID 122308142
3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308024
2,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 71799988
1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 71799996
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286
2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 71799987
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,2-dimethylpropanamide
CID 108539787
1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 71800083
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3,4-dichlorobenzamide
CID 108537881

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide (CID 122308220) is 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
The InChIKey is QQHRNSWESBXXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c28-21(14-22-11-16-7-17(12-22)9-18(8-16)13-22)24-4-3-23-19-10-20(26-15-25-19)27-5-1-2-6-27/h1-2,5-6,10,15-18H,3-4,7-9,11-14H2,(H,24,28)(H,23,25,26).
What are the key properties of 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide?
2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide has a molecular weight of 379.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 122308220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).