N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C20H21ClN6O3S — CID 163651063

About N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 163651063) has the molecular formula C20H21ClN6O3S and a molecular weight of 460.95 g/mol. Its IUPAC name is N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 163651063
• Molecular Formula: C20H21ClN6O3S
• Molecular Weight: 460.95 g/mol
• Exact Mass: 460.11
• IUPAC Name: N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cc(O)cc3Cl)s2)cc(N2CC[C@H](O)C2)n1
• InChI: InChI=1S/C20H21ClN6O3S/c1-10-5-13(29)6-14(21)18(10)26-19(30)15-8-22-20(31-15)25-16-7-17(24-11(2)23-16)27-4-3-12(28)9-27/h5-8,12,28-29H,3-4,9H2,1-2H3,(H,26,30)(H,22,23,24,25)/t12-/m0/s1
• InChIKey: IMHBLJAIAHISQV-LBPRGKRZSA-N
• XLogP: 3.48
• TPSA: 123.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.95
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 163651063) is N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cc(O)cc3Cl)s2)cc(N2CC[C@H](O)C2)n1.

What is the InChIKey of N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is IMHBLJAIAHISQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClN6O3S/c1-10-5-13(29)6-14(21)18(10)26-19(30)15-8-22-20(31-15)25-16-7-17(24-11(2)23-16)27-4-3-12(28)9-27/h5-8,12,28-29H,3-4,9H2,1-2H3,(H,26,30)(H,22,23,24,25)/t12-/m0/s1.

What are the key properties of N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 460.95 g/mol, XLogP of 3.48, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163651063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).