N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

C24H30N4O — CID 66635484

IUPACN-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(N3CCC(C)(C)CC3)nc2)cc1
InChIInChI=1S/C24H30N4O/c1-18(27-19(2)29)15-21-8-5-20(6-9-21)7-10-22-16-25-23(26-17-22)28-13-11-24(3,4)12-14-28/h5-6,8-9,16-18H,11-15H2,1-4H3,(H,27,29)
InChIKeyTZCUONQOCIKHKQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.57
Rot. Bonds4

About N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635484) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635484
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC NameN-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(N3CCC(C)(C)CC3)nc2)cc1
InChIInChI=1S/C24H30N4O/c1-18(27-19(2)29)15-21-8-5-20(6-9-21)7-10-22-16-25-23(26-17-22)28-13-11-24(3,4)12-14-28/h5-6,8-9,16-18H,11-15H2,1-4H3,(H,27,29)
InChIKeyTZCUONQOCIKHKQ-UHFFFAOYSA-N
XLogP3.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635484) is N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cnc(N3CCC(C)(C)CC3)nc2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is TZCUONQOCIKHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-18(27-19(2)29)15-21-8-5-20(6-9-21)7-10-22-16-25-23(26-17-22)28-13-11-24(3,4)12-14-28/h5-6,8-9,16-18H,11-15H2,1-4H3,(H,27,29).
What are the key properties of N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).