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

C27H32N6O2 — CID 67464729

IUPAC2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H32N6O2/c1-17-16-32(22-4-2-18(15-28)3-5-22)8-9-33(17)26-29-7-6-23(30-26)25(34)31-24-20-10-19-11-21(24)14-27(35,12-19)13-20/h2-7,17,19-21,24,35H,8-14,16H2,1H3,(H,31,34)/t17-,19?,20?,21?,24?,27?/m1/s1
InChIKeyKDDYIEMHTUKMGS-VFHQYBAQSA-N
MW472.59 g/mol
LogP2.73
Rot. Bonds4

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

2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (PubChem CID 67464729) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
PubChem CID67464729
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H32N6O2/c1-17-16-32(22-4-2-18(15-28)3-5-22)8-9-33(17)26-29-7-6-23(30-26)25(34)31-24-20-10-19-11-21(24)14-27(35,12-19)13-20/h2-7,17,19-21,24,35H,8-14,16H2,1H3,(H,31,34)/t17-,19?,20?,21?,24?,27?/m1/s1
InChIKeyKDDYIEMHTUKMGS-VFHQYBAQSA-N
XLogP2.73
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (CID 67464729) is 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is C[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The InChIKey is KDDYIEMHTUKMGS-VFHQYBAQSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-17-16-32(22-4-2-18(15-28)3-5-22)8-9-33(17)26-29-7-6-23(30-26)25(34)31-24-20-10-19-11-21(24)14-27(35,12-19)13-20/h2-7,17,19-21,24,35H,8-14,16H2,1H3,(H,31,34)/t17-,19?,20?,21?,24?,27?/m1/s1.
What are the key properties of 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 67464729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).