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

C26H32FN5O2 — CID 67467776

IUPAC2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(F)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C26H32FN5O2/c1-16-15-31(21-4-2-20(27)3-5-21)8-9-32(16)25-28-7-6-22(29-25)24(33)30-23-18-10-17-11-19(23)14-26(34,12-17)13-18/h2-7,16-19,23,34H,8-15H2,1H3,(H,30,33)/t16-,17?,18?,19?,23?,26?/m1/s1
InChIKeyDQPGRVQMPBTJJB-AXKOFXMCSA-N
MW465.57 g/mol
LogP3.00
Rot. Bonds4

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

2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (PubChem CID 67467776) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
PubChem CID67467776
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(F)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C26H32FN5O2/c1-16-15-31(21-4-2-20(27)3-5-21)8-9-32(16)25-28-7-6-22(29-25)24(33)30-23-18-10-17-11-19(23)14-26(34,12-17)13-18/h2-7,16-19,23,34H,8-15H2,1H3,(H,30,33)/t16-,17?,18?,19?,23?,26?/m1/s1
InChIKeyDQPGRVQMPBTJJB-AXKOFXMCSA-N
XLogP3.00
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (CID 67467776) is 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The InChIKey is DQPGRVQMPBTJJB-AXKOFXMCSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-16-15-31(21-4-2-20(27)3-5-21)8-9-32(16)25-28-7-6-22(29-25)24(33)30-23-18-10-17-11-19(23)14-26(34,12-17)13-18/h2-7,16-19,23,34H,8-15H2,1H3,(H,30,33)/t16-,17?,18?,19?,23?,26?/m1/s1.
What are the key properties of 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 67467776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).