6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

C22H22ClN5O2S — CID 87191584

IUPAC6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESOS1(O)CCN(c2ccc(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)cc2)CC1
InChIInChI=1S/C22H22ClN5O2S/c23-20-12-15(19-14-25-22-18(19)2-1-7-24-22)13-21(27-20)26-16-3-5-17(6-4-16)28-8-10-31(29,30)11-9-28/h1-7,12-14,29-30H,8-11H2,(H,24,25)(H,26,27)
InChIKeyMYROPGHJLVKGNA-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.59
Rot. Bonds4

About 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87191584) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
PubChem CID87191584
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESOS1(O)CCN(c2ccc(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)cc2)CC1
InChIInChI=1S/C22H22ClN5O2S/c23-20-12-15(19-14-25-22-18(19)2-1-7-24-22)13-21(27-20)26-16-3-5-17(6-4-16)28-8-10-31(29,30)11-9-28/h1-7,12-14,29-30H,8-11H2,(H,24,25)(H,26,27)
InChIKeyMYROPGHJLVKGNA-UHFFFAOYSA-N
XLogP5.59
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine 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 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87191584) is 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is OS1(O)CCN(c2ccc(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)cc2)CC1.
What is the InChIKey of 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The InChIKey is MYROPGHJLVKGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c23-20-12-15(19-14-25-22-18(19)2-1-7-24-22)13-21(27-20)26-16-3-5-17(6-4-16)28-8-10-31(29,30)11-9-28/h1-7,12-14,29-30H,8-11H2,(H,24,25)(H,26,27).
What are the key properties of 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 455.97 g/mol, XLogP of 5.59, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87191584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).