N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C22H26N4O2 — CID 66634848

IUPACN-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C3CCOC3)n2)cc1
InChIInChI=1S/C22H26N4O2/c1-16(24-17(2)27)14-19-6-4-18(5-7-19)8-9-20-10-12-23-22(25-20)26(3)21-11-13-28-15-21/h4-7,10,12,16,21H,11,13-15H2,1-3H3,(H,24,27)
InChIKeyVULSYWSPVVNNTC-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.17
Rot. Bonds5

About N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66634848) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66634848
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C3CCOC3)n2)cc1
InChIInChI=1S/C22H26N4O2/c1-16(24-17(2)27)14-19-6-4-18(5-7-19)8-9-20-10-12-23-22(25-20)26(3)21-11-13-28-15-21/h4-7,10,12,16,21H,11,13-15H2,1-3H3,(H,24,27)
InChIKeyVULSYWSPVVNNTC-UHFFFAOYSA-N
XLogP2.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66634848) is N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C3CCOC3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is VULSYWSPVVNNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16(24-17(2)27)14-19-6-4-18(5-7-19)8-9-20-10-12-23-22(25-20)26(3)21-11-13-28-15-21/h4-7,10,12,16,21H,11,13-15H2,1-3H3,(H,24,27).
What are the key properties of N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 378.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66634848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).