2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide (PubChem CID 155781304) has the molecular formula C27H37N5O3S and a molecular weight of 511.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name	2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide
PubChem CID	155781304
Molecular Formula	C27H37N5O3S
Molecular Weight	511.69 g/mol
Exact Mass	511.26
IUPAC Name	2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide
SMILES	CC(C)(C)NSc1cccc(NC(=O)c2ccc(NC3(CO)COC3)nc2N2CCC3(CC2)CC3)c1
InChI	InChI=1S/C27H37N5O3S/c1-25(2,3)31-36-20-6-4-5-19(15-20)28-24(34)21-7-8-22(30-27(16-33)17-35-18-27)29-23(21)32-13-11-26(9-10-26)12-14-32/h4-8,15,31,33H,9-14,16-18H2,1-3H3,(H,28,34)(H,29,30)
InChIKey	UWTJUJUTRBQCIP-UHFFFAOYSA-N
XLogP	4.28
TPSA	98.75 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide (CID 155781304) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide is CC(C)(C)NSc1cccc(NC(=O)c2ccc(NC3(CO)COC3)nc2N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide?

The InChIKey is UWTJUJUTRBQCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3S/c1-25(2,3)31-36-20-6-4-5-19(15-20)28-24(34)21-7-8-22(30-27(16-33)17-35-18-27)29-23(21)32-13-11-26(9-10-26)12-14-32/h4-8,15,31,33H,9-14,16-18H2,1-3H3,(H,28,34)(H,29,30).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 511.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).