CID 71727592

C25H28N6O2 — CID 71727592

IUPAC—
SMILESCOC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(Cc2ccncn2)C3=O)C[C@@H]1C
InChIInChI=1S/C25H28N6O2/c1-15-9-24(10-16(2)21(15)33-3)11-18-5-4-17(12-26)8-20(18)25(24)22(32)31(23(27)30-25)13-19-6-7-28-14-29-19/h4-8,14-16,21H,9-11,13H2,1-3H3,(H2,27,30)/t15-,16+,21?,24?,25-/m1/s1
InChIKeyLTLVFITWDXOWJL-CSTKOBSBSA-N
MW444.54 g/mol
LogP2.52
Rot. Bonds3

About CID 71727592

CID 71727592 (PubChem CID 71727592) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol.

Molecular Properties

Compound NameCID 71727592
PubChem CID71727592
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name—
SMILESCOC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(Cc2ccncn2)C3=O)C[C@@H]1C
InChIInChI=1S/C25H28N6O2/c1-15-9-24(10-16(2)21(15)33-3)11-18-5-4-17(12-26)8-20(18)25(24)22(32)31(23(27)30-25)13-19-6-7-28-14-29-19/h4-8,14-16,21H,9-11,13H2,1-3H3,(H2,27,30)/t15-,16+,21?,24?,25-/m1/s1
InChIKeyLTLVFITWDXOWJL-CSTKOBSBSA-N
XLogP2.52
TPSA117.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 71727592?
The IUPAC name of CID 71727592 (CID 71727592) is not available.
What is the SMILES notation for CID 71727592?
The canonical SMILES for CID 71727592 is COC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(Cc2ccncn2)C3=O)C[C@@H]1C.
What is the InChIKey of CID 71727592?
The InChIKey is LTLVFITWDXOWJL-CSTKOBSBSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-9-24(10-16(2)21(15)33-3)11-18-5-4-17(12-26)8-20(18)25(24)22(32)31(23(27)30-25)13-19-6-7-28-14-29-19/h4-8,14-16,21H,9-11,13H2,1-3H3,(H2,27,30)/t15-,16+,21?,24?,25-/m1/s1.
What are the key properties of CID 71727592?
CID 71727592 has a molecular weight of 444.54 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71727592 is sourced from PubChem (CID 71727592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).