N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide

C22H31N5O2 — CID 9269218

IUPACN-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N5O2/c1-15(19(28)26-5-7-27(8-6-26)21-23-3-2-4-24-21)25-20(29)22-12-16-9-17(13-22)11-18(10-16)14-22/h2-4,15-18H,5-14H2,1H3,(H,25,29)/t15-,16?,17?,18?,22?/m0/s1
InChIKeyFXCJRLJJZWJUGJ-BZSISCHUSA-N
MW397.52 g/mol
LogP1.85
Rot. Bonds4

About N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide (PubChem CID 9269218) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
PubChem CID9269218
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N5O2/c1-15(19(28)26-5-7-27(8-6-26)21-23-3-2-4-24-21)25-20(29)22-12-16-9-17(13-22)11-18(10-16)14-22/h2-4,15-18H,5-14H2,1H3,(H,25,29)/t15-,16?,17?,18?,22?/m0/s1
InChIKeyFXCJRLJJZWJUGJ-BZSISCHUSA-N
XLogP1.85
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9254937
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]adamantane-1-carboxamide
CID 7149964
[(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 7928741
N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide
CID 46115453
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide
CID 25285304
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543197
(E)-N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3-phenylprop-2-enamide
CID 9269227
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
N-[(2R)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255435
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255431
N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112800559
2-naphthalen-1-yl-N-[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 51968328

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide (CID 9269218) is N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The InChIKey is FXCJRLJJZWJUGJ-BZSISCHUSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15(19(28)26-5-7-27(8-6-26)21-23-3-2-4-24-21)25-20(29)22-12-16-9-17(13-22)11-18(10-16)14-22/h2-4,15-18H,5-14H2,1H3,(H,25,29)/t15-,16?,17?,18?,22?/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9269218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).