(2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol

C21H26ClN7O2S — CID 58309939

About (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol

(2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol (PubChem CID 58309939) has the molecular formula C21H26ClN7O2S and a molecular weight of 476.01 g/mol. Its IUPAC name is (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

• Compound Name: (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol
• PubChem CID: 58309939
• Molecular Formula: C21H26ClN7O2S
• Molecular Weight: 476.01 g/mol
• Exact Mass: 475.16
• IUPAC Name: (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol
• SMILES: COCC1CCCN1c1nc(C)nc(Nc2ncc(C(O)Nc3c(C)cccc3Cl)s2)n1
• InChI: InChI=1S/C21H26ClN7O2S/c1-12-6-4-8-15(22)17(12)26-18(30)16-10-23-21(32-16)28-19-24-13(2)25-20(27-19)29-9-5-7-14(29)11-31-3/h4,6,8,10,14,18,26,30H,5,7,9,11H2,1-3H3,(H,23,24,25,27,28)
• InChIKey: AIBBVBCEGUKFJI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 108.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.01
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol?

The IUPAC name of (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol (CID 58309939) is (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol.

What is the SMILES notation for (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol?

The canonical SMILES for (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol is COCC1CCCN1c1nc(C)nc(Nc2ncc(C(O)Nc3c(C)cccc3Cl)s2)n1.

What is the InChIKey of (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol?

The InChIKey is AIBBVBCEGUKFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2S/c1-12-6-4-8-15(22)17(12)26-18(30)16-10-23-21(32-16)28-19-24-13(2)25-20(27-19)29-9-5-7-14(29)11-31-3/h4,6,8,10,14,18,26,30H,5,7,9,11H2,1-3H3,(H,23,24,25,27,28).

What are the key properties of (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol?

(2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol has a molecular weight of 476.01 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 58309939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).