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

C22H33N5O — CID 10596147

IUPACN-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N5O/c1-16(15-26-5-7-27(8-6-26)21-23-3-2-4-24-21)25-20(28)22-12-17-9-18(13-22)11-19(10-17)14-22/h2-4,16-19H,5-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,22?/m1/s1
InChIKeyVZUHPBSTYDQEJX-GSQFEDNKSA-N
MW383.54 g/mol
LogP2.32
Rot. Bonds5

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

N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide (PubChem CID 10596147) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
PubChem CID10596147
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC NameN-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N5O/c1-16(15-26-5-7-27(8-6-26)21-23-3-2-4-24-21)25-20(28)22-12-17-9-18(13-22)11-19(10-17)14-22/h2-4,16-19H,5-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,22?/m1/s1
InChIKeyVZUHPBSTYDQEJX-GSQFEDNKSA-N
XLogP2.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide (CID 10596147) is N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide is C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The InChIKey is VZUHPBSTYDQEJX-GSQFEDNKSA-N. The full InChI is InChI=1S/C22H33N5O/c1-16(15-26-5-7-27(8-6-26)21-23-3-2-4-24-21)25-20(28)22-12-17-9-18(13-22)11-19(10-17)14-22/h2-4,16-19H,5-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,22?/m1/s1.
What are the key properties of N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide has a molecular weight of 383.54 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 10596147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).