N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide

C31H33N9O2 — CID 129043536

IUPACN-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide
SMILESCc1cn(-c2ccc(C#Cc3cc(-c4ncnc5ncn(C)c45)cc(NC(=O)C(C)N(C)OC(C)(C)C)n3)cc2)cn1
InChIInChI=1S/C31H33N9O2/c1-20-16-40(19-34-20)25-12-9-22(10-13-25)8-11-24-14-23(27-28-29(33-17-32-27)35-18-38(28)6)15-26(36-24)37-30(41)21(2)39(7)42-31(3,4)5/h9-10,12-19,21H,1-7H3,(H,36,37,41)
InChIKeySBSOIAXQMFYPRT-UHFFFAOYSA-N
MW563.67 g/mol
LogP4.31
Rot. Bonds6

About N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide

N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide (PubChem CID 129043536) has the molecular formula C31H33N9O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide.

Molecular Properties

Compound NameN-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide
PubChem CID129043536
Molecular FormulaC31H33N9O2
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC NameN-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide
SMILESCc1cn(-c2ccc(C#Cc3cc(-c4ncnc5ncn(C)c45)cc(NC(=O)C(C)N(C)OC(C)(C)C)n3)cc2)cn1
InChIInChI=1S/C31H33N9O2/c1-20-16-40(19-34-20)25-12-9-22(10-13-25)8-11-24-14-23(27-28-29(33-17-32-27)35-18-38(28)6)15-26(36-24)37-30(41)21(2)39(7)42-31(3,4)5/h9-10,12-19,21H,1-7H3,(H,36,37,41)
InChIKeySBSOIAXQMFYPRT-UHFFFAOYSA-N
XLogP4.31
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide?
The IUPAC name of N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide (CID 129043536) is N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide.
What is the SMILES notation for N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide?
The canonical SMILES for N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide is Cc1cn(-c2ccc(C#Cc3cc(-c4ncnc5ncn(C)c45)cc(NC(=O)C(C)N(C)OC(C)(C)C)n3)cc2)cn1.
What is the InChIKey of N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide?
The InChIKey is SBSOIAXQMFYPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O2/c1-20-16-40(19-34-20)25-12-9-22(10-13-25)8-11-24-14-23(27-28-29(33-17-32-27)35-18-38(28)6)15-26(36-24)37-30(41)21(2)39(7)42-31(3,4)5/h9-10,12-19,21H,1-7H3,(H,36,37,41).
What are the key properties of N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide?
N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide has a molecular weight of 563.67 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-4-(7-methylpurin-6-yl)-2-pyridinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy]amino]propanamide is sourced from PubChem (CID 129043536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).