N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide

C29H39N5O3 — CID 67466239

IUPACN-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C29H39N5O3/c1-18-17-33(23-6-4-22(5-7-23)28(2,3)36)10-11-34(18)27-30-9-8-24(31-27)26(35)32-25-20-12-19-13-21(25)16-29(37,14-19)15-20/h4-9,18-21,25,36-37H,10-17H2,1-3H3,(H,32,35)/t18-,19?,20?,21?,25?,29?/m1/s1
InChIKeyJKZRCLNWRFKMAS-GCMZDFACSA-N
MW505.66 g/mol
LogP3.09
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide

N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 67466239) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID67466239
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C29H39N5O3/c1-18-17-33(23-6-4-22(5-7-23)28(2,3)36)10-11-34(18)27-30-9-8-24(31-27)26(35)32-25-20-12-19-13-21(25)16-29(37,14-19)15-20/h4-9,18-21,25,36-37H,10-17H2,1-3H3,(H,32,35)/t18-,19?,20?,21?,25?,29?/m1/s1
InChIKeyJKZRCLNWRFKMAS-GCMZDFACSA-N
XLogP3.09
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11319072
N-(5-hydroxy-2-adamantyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)pyridine-2-carboxamide
CID 54591823
N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 54592060
N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 67464068
N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 67464318
2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
CID 67464719
2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
CID 67464729
4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid
CID 67466335
N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 67466608
N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 67466679
2-[(2R)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
CID 67467589
2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
CID 67467776

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide (CID 67466239) is N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide is C[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is JKZRCLNWRFKMAS-GCMZDFACSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-18-17-33(23-6-4-22(5-7-23)28(2,3)36)10-11-34(18)27-30-9-8-24(31-27)26(35)32-25-20-12-19-13-21(25)16-29(37,14-19)15-20/h4-9,18-21,25,36-37H,10-17H2,1-3H3,(H,32,35)/t18-,19?,20?,21?,25?,29?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 67466239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).