8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one

C27H29ClN4O2S — CID 169268715

About 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one

8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one (PubChem CID 169268715) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one.

Molecular Properties

• Compound Name: 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one
• PubChem CID: 169268715
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2SNC(C)(C)C)c2oc(-c3ccccn3)c(C)c(=O)c2c1
• InChI: InChI=1S/C27H29ClN4O2S/c1-15-13-18(17(3)30-21-10-11-22(28)31-26(21)35-32-27(4,5)6)25-19(14-15)23(33)16(2)24(34-25)20-9-7-8-12-29-20/h7-14,17,30,32H,1-6H3
• InChIKey: FMFRLVNZRNBAAE-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one?

The IUPAC name of 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one (CID 169268715) is 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one.

What is the SMILES notation for 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one?

The canonical SMILES for 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one is Cc1cc(C(C)Nc2ccc(Cl)nc2SNC(C)(C)C)c2oc(-c3ccccn3)c(C)c(=O)c2c1.

What is the InChIKey of 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one?

The InChIKey is FMFRLVNZRNBAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-15-13-18(17(3)30-21-10-11-22(28)31-26(21)35-32-27(4,5)6)25-19(14-15)23(33)16(2)24(34-25)20-9-7-8-12-29-20/h7-14,17,30,32H,1-6H3.

What are the key properties of 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one?

8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one has a molecular weight of 509.08 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one is sourced from PubChem (CID 169268715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).