CID 152989383

C25H29IN7S- — CID 152989383

IUPAC—
SMILESCN1CCN(c2cccc(Nc3ncc4ccc5sc(CN6CCN[I-]C6)cc5c4n3)c2)CC1
InChIInChI=1S/C25H29IN7S/c1-31-9-11-33(12-10-31)20-4-2-3-19(13-20)29-25-27-15-18-5-6-23-22(24(18)30-25)14-21(34-23)16-32-8-7-28-26-17-32/h2-6,13-15,28H,7-12,16-17H2,1H3,(H,27,29,30)/q-1
InChIKeyNRJSIMQHTYIFPI-UHFFFAOYSA-N
MW586.53 g/mol
LogP0.71
Rot. Bonds5

About CID 152989383

CID 152989383 (PubChem CID 152989383) has the molecular formula C25H29IN7S- and a molecular weight of 586.53 g/mol.

Molecular Properties

Compound NameCID 152989383
PubChem CID152989383
Molecular FormulaC25H29IN7S-
Molecular Weight586.53 g/mol
Exact Mass586.13
IUPAC Name—
SMILESCN1CCN(c2cccc(Nc3ncc4ccc5sc(CN6CCN[I-]C6)cc5c4n3)c2)CC1
InChIInChI=1S/C25H29IN7S/c1-31-9-11-33(12-10-31)20-4-2-3-19(13-20)29-25-27-15-18-5-6-23-22(24(18)30-25)14-21(34-23)16-32-8-7-28-26-17-32/h2-6,13-15,28H,7-12,16-17H2,1H3,(H,27,29,30)/q-1
InChIKeyNRJSIMQHTYIFPI-UHFFFAOYSA-N
XLogP0.71
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-piperidin-4-yloxyquinazolin-2-amine
CID 67102042
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
CID 145226282
N-[3-(4-methylpiperazin-1-yl)phenyl]-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168774120
8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide
CID 145226267
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-morpholin-2-ylphenyl)quinazolin-2-amine
CID 175553560
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262751

Frequently Asked Questions

What is the IUPAC name of CID 152989383?
The IUPAC name of CID 152989383 (CID 152989383) is not available.
What is the SMILES notation for CID 152989383?
The canonical SMILES for CID 152989383 is CN1CCN(c2cccc(Nc3ncc4ccc5sc(CN6CCN[I-]C6)cc5c4n3)c2)CC1.
What is the InChIKey of CID 152989383?
The InChIKey is NRJSIMQHTYIFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29IN7S/c1-31-9-11-33(12-10-31)20-4-2-3-19(13-20)29-25-27-15-18-5-6-23-22(24(18)30-25)14-21(34-23)16-32-8-7-28-26-17-32/h2-6,13-15,28H,7-12,16-17H2,1H3,(H,27,29,30)/q-1.
What are the key properties of CID 152989383?
CID 152989383 has a molecular weight of 586.53 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152989383 is sourced from PubChem (CID 152989383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).