N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C25H30N4O — CID 66634852

IUPACN-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCC4(CCCC4)C3)n2)cc1
InChIInChI=1S/C25H30N4O/c1-19(27-20(2)30)17-22-7-5-21(6-8-22)9-10-23-11-15-26-24(28-23)29-16-14-25(18-29)12-3-4-13-25/h5-8,11,15,19H,3-4,12-14,16-18H2,1-2H3,(H,27,30)
InChIKeyNXERVYFKUUVHNQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.71
Rot. Bonds4

About N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66634852) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66634852
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCC4(CCCC4)C3)n2)cc1
InChIInChI=1S/C25H30N4O/c1-19(27-20(2)30)17-22-7-5-21(6-8-22)9-10-23-11-15-26-24(28-23)29-16-14-25(18-29)12-3-4-13-25/h5-8,11,15,19H,3-4,12-14,16-18H2,1-2H3,(H,27,30)
InChIKeyNXERVYFKUUVHNQ-UHFFFAOYSA-N
XLogP3.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.71
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-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66634852) is N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCC4(CCCC4)C3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is NXERVYFKUUVHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-19(27-20(2)30)17-22-7-5-21(6-8-22)9-10-23-11-15-26-24(28-23)29-16-14-25(18-29)12-3-4-13-25/h5-8,11,15,19H,3-4,12-14,16-18H2,1-2H3,(H,27,30).
What are the key properties of N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 3.71, 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-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66634852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).