N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide

C28H37N5O4S — CID 67466608

IUPACN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESCc1cc(S(C)(=O)=O)ccc1N1CCN(c2nccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2)[C@H](C)C1
InChIInChI=1S/C28H37N5O4S/c1-17-10-22(38(3,36)37)4-5-24(17)32-8-9-33(18(2)16-32)27-29-7-6-23(30-27)26(34)31-25-20-11-19-12-21(25)15-28(35,13-19)14-20/h4-7,10,18-21,25,35H,8-9,11-16H2,1-3H3,(H,31,34)/t18-,19?,20?,21?,25?,28?/m1/s1
InChIKeyXKZFWWPKEONPAF-ODNWWFQISA-N
MW539.70 g/mol
LogP2.57
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide

N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 67466608) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID67466608
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESCc1cc(S(C)(=O)=O)ccc1N1CCN(c2nccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2)[C@H](C)C1
InChIInChI=1S/C28H37N5O4S/c1-17-10-22(38(3,36)37)4-5-24(17)32-8-9-33(18(2)16-32)27-29-7-6-23(30-27)26(34)31-25-20-11-19-12-21(25)15-28(35,13-19)14-20/h4-7,10,18-21,25,35H,8-9,11-16H2,1-3H3,(H,31,34)/t18-,19?,20?,21?,25?,28?/m1/s1
InChIKeyXKZFWWPKEONPAF-ODNWWFQISA-N
XLogP2.57
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide (CID 67466608) is N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide is Cc1cc(S(C)(=O)=O)ccc1N1CCN(c2nccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2)[C@H](C)C1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is XKZFWWPKEONPAF-ODNWWFQISA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-17-10-22(38(3,36)37)4-5-24(17)32-8-9-33(18(2)16-32)27-29-7-6-23(30-27)26(34)31-25-20-11-19-12-21(25)15-28(35,13-19)14-20/h4-7,10,18-21,25,35H,8-9,11-16H2,1-3H3,(H,31,34)/t18-,19?,20?,21?,25?,28?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(2-methyl-4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 67466608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).