N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide

C28H37N5O — CID 9933918

IUPACN-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
SMILESC1CN(CCN1C[C@H](CC2=CC=CC=C2)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=NC=CC=N6
InChIInChI=1S/C28H37N5O/c34-26(28-17-22-13-23(18-28)15-24(14-22)19-28)31-25(16-21-5-2-1-3-6-21)20-32-9-11-33(12-10-32)27-29-7-4-8-30-27/h1-8,22-25H,9-20H2,(H,31,34)/t22?,23?,24?,25-,28?/m0/s1
InChIKeyDSJKVFVLCHZWFJ-IPOSCIHWSA-N
MW459.60 g/mol
LogP4.40
Rot. Bonds7

About N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide (PubChem CID 9933918) has the molecular formula C28H37N5O and a molecular weight of 459.60 g/mol. Its IUPAC name is N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
PubChem CID9933918
Molecular FormulaC28H37N5O
Molecular Weight459.60 g/mol
Exact Mass459.30
IUPAC NameN-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
SMILESC1CN(CCN1C[C@H](CC2=CC=CC=C2)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=NC=CC=N6
InChIInChI=1S/C28H37N5O/c34-26(28-17-22-13-23(18-28)15-24(14-22)19-28)31-25(16-21-5-2-1-3-6-21)20-32-9-11-33(12-10-32)27-29-7-4-8-30-27/h1-8,22-25H,9-20H2,(H,31,34)/t22?,23?,24?,25-,28?/m0/s1
InChIKeyDSJKVFVLCHZWFJ-IPOSCIHWSA-N
XLogP4.40
TPSA61.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity652

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide
CID 11670435
N-[(2R)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9854449
2,6-difluoro-N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16275811
2-fluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 23609657
2,6-difluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 23609658
Adamantanyl 4-(2-pyridyl)piperazinyl ketone
CID 2861965
4-{2-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyrylamino}-adamantane-1-carboxylic acid amide
CID 11540493
4-{2-Cyclopropyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-acetylamino}-adamantane-1-carboxylic acid amide
CID 11649095
(3-Methyl-4-pyrimidin-2-ylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 15950504
N-{[1-(3-phenylpropanoyl)piperidin-4-yl]methyl}pyrimidin-2-amine
CID 16109399
(18S)-10-[(4-methylpiperazin-1-yl)methyl]-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-19-one
CID 44230280
3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 46231496

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide (CID 9933918) is N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide is C1CN(CCN1C[C@H](CC2=CC=CC=C2)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=NC=CC=N6.
What is the InChIKey of N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The InChIKey is DSJKVFVLCHZWFJ-IPOSCIHWSA-N. The full InChI is InChI=1S/C28H37N5O/c34-26(28-17-22-13-23(18-28)15-24(14-22)19-28)31-25(16-21-5-2-1-3-6-21)20-32-9-11-33(12-10-32)27-29-7-4-8-30-27/h1-8,22-25H,9-20H2,(H,31,34)/t22?,23?,24?,25-,28?/m0/s1.
What are the key properties of N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9933918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).