N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C24H28N4O — CID 66634850

IUPACN-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CC4CCCC4C3)n2)cc1
InChIInChI=1S/C24H28N4O/c1-17(26-18(2)29)14-20-8-6-19(7-9-20)10-11-23-12-13-25-24(27-23)28-15-21-4-3-5-22(21)16-28/h6-9,12-13,17,21-22H,3-5,14-16H2,1-2H3,(H,26,29)
InChIKeyYXQRQKFILNNGPO-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.18
Rot. Bonds4

About N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66634850) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66634850
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC NameN-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CC4CCCC4C3)n2)cc1
InChIInChI=1S/C24H28N4O/c1-17(26-18(2)29)14-20-8-6-19(7-9-20)10-11-23-12-13-25-24(27-23)28-15-21-4-3-5-22(21)16-28/h6-9,12-13,17,21-22H,3-5,14-16H2,1-2H3,(H,26,29)
InChIKeyYXQRQKFILNNGPO-UHFFFAOYSA-N
XLogP3.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.18
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66634850) is N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CC4CCCC4C3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is YXQRQKFILNNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17(26-18(2)29)14-20-8-6-19(7-9-20)10-11-23-12-13-25-24(27-23)28-15-21-4-3-5-22(21)16-28/h6-9,12-13,17,21-22H,3-5,14-16H2,1-2H3,(H,26,29).
What are the key properties of N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 388.52 g/mol, XLogP of 3.18, 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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66634850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).