4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide

C24H34N4O4S — CID 52911881

IUPAC4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)C2)nc1C1CCCC1
InChIInChI=1S/C24H34N4O4S/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-33(31,32)13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)
InChIKeyCDPBVJGLQILOJD-UHFFFAOYSA-N
MW474.63 g/mol
LogP2.40
Rot. Bonds5

About 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide

4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide (PubChem CID 52911881) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
PubChem CID52911881
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)C2)nc1C1CCCC1
InChIInChI=1S/C24H34N4O4S/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-33(31,32)13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)
InChIKeyCDPBVJGLQILOJD-UHFFFAOYSA-N
XLogP2.40
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 67087090
2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide
CID 71533978
4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide
CID 123962643
4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid
CID 75951143
4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide
CID 66876445
4-cyclohexyl-N-[(1R,2R,3R,5R)-5-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 71608886
1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
CID 67020981
4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide
CID 140541505
4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 58230428
2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide
CID 58230437
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide (CID 52911881) is 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)C2)nc1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide?
The InChIKey is CDPBVJGLQILOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-33(31,32)13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28).
What are the key properties of 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide?
4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 52911881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).