CID 178083822

C22H28N6O2 — CID 178083822

IUPAC—
SMILESCc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC1)CC2C(C)C
InChIInChI=1S/C22H28N6O2/c1-12(2)14-10-21(14)4-6-22(7-5-21)27-19(29)18-13(3)8-15(20(30)28(18)22)26-17-9-16(23)24-11-25-17/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,27,29)(H3,23,24,25,26)
InChIKeyYQHSBJKREHIYFK-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.91
Rot. Bonds3

About CID 178083822

CID 178083822 (PubChem CID 178083822) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol.

Molecular Properties

Compound NameCID 178083822
PubChem CID178083822
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name—
SMILESCc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC1)CC2C(C)C
InChIInChI=1S/C22H28N6O2/c1-12(2)14-10-21(14)4-6-22(7-5-21)27-19(29)18-13(3)8-15(20(30)28(18)22)26-17-9-16(23)24-11-25-17/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,27,29)(H3,23,24,25,26)
InChIKeyYQHSBJKREHIYFK-UHFFFAOYSA-N
XLogP2.91
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze CID 178083822 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 178083822?
The IUPAC name of CID 178083822 (CID 178083822) is not available.
What is the SMILES notation for CID 178083822?
The canonical SMILES for CID 178083822 is Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC1)CC2C(C)C.
What is the InChIKey of CID 178083822?
The InChIKey is YQHSBJKREHIYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-12(2)14-10-21(14)4-6-22(7-5-21)27-19(29)18-13(3)8-15(20(30)28(18)22)26-17-9-16(23)24-11-25-17/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,27,29)(H3,23,24,25,26).
What are the key properties of CID 178083822?
CID 178083822 has a molecular weight of 408.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178083822 is sourced from PubChem (CID 178083822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).