2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C20H20ClF3N8O3S — CID 129091260

About 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091260) has the molecular formula C20H20ClF3N8O3S and a molecular weight of 544.95 g/mol. Its IUPAC name is 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129091260
• Molecular Formula: C20H20ClF3N8O3S
• Molecular Weight: 544.95 g/mol
• Exact Mass: 544.10
• IUPAC Name: 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(O)c1cc(NC(=O)CCN)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C20H20ClF3N8O3S/c1-9(30-17(34)12-5-15(29-8-28-12)31-16(33)2-3-25)19-27-7-13(36-19)18(35)32-14-4-10(20(22,23)24)11(21)6-26-14/h4-9,17,30,34H,2-3,25H2,1H3,(H,26,32,35)(H,28,29,31,33)
• InChIKey: KCBKZJTUEXKHJO-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 168.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.95
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
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-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091260) is 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(O)c1cc(NC(=O)CCN)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is KCBKZJTUEXKHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N8O3S/c1-9(30-17(34)12-5-15(29-8-28-12)31-16(33)2-3-25)19-27-7-13(36-19)18(35)32-14-4-10(20(22,23)24)11(21)6-26-14/h4-9,17,30,34H,2-3,25H2,1H3,(H,26,32,35)(H,28,29,31,33).

What are the key properties of 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 544.95 g/mol, XLogP of 2.88, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[6-(3-aminopropanoylamino)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).