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

C23H25ClF3N9O3S — CID 126513500

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

2-[1-[[[6-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 126513500) has the molecular formula C23H25ClF3N9O3S and a molecular weight of 600.03 g/mol. Its IUPAC name is 2-[1-[[[6-[4-(2-aminoacetyl)piperazin-1-yl]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-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 126513500
• Molecular Formula: C23H25ClF3N9O3S
• Molecular Weight: 600.03 g/mol
• Exact Mass: 599.14
• IUPAC Name: 2-[1-[[[6-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(O)c1cc(N2CCN(C(=O)CN)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C23H25ClF3N9O3S/c1-12(22-30-10-16(40-22)21(39)34-17-6-13(23(25,26)27)14(24)9-29-17)33-20(38)15-7-18(32-11-31-15)35-2-4-36(5-3-35)19(37)8-28/h6-7,9-12,20,33,38H,2-5,8,28H2,1H3,(H,29,34,39)
• InChIKey: IVLHSDRFZPDVFV-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.03
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4-(2-aminoacetyl)piperazin-1-yl]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-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 126513500) is 2-[1-[[[6-[4-(2-aminoacetyl)piperazin-1-yl]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-[4-(2-aminoacetyl)piperazin-1-yl]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-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(O)c1cc(N2CCN(C(=O)CN)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

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

The InChIKey is IVLHSDRFZPDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N9O3S/c1-12(22-30-10-16(40-22)21(39)34-17-6-13(23(25,26)27)14(24)9-29-17)33-20(38)15-7-18(32-11-31-15)35-2-4-36(5-3-35)19(37)8-28/h6-7,9-12,20,33,38H,2-5,8,28H2,1H3,(H,29,34,39).

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

2-[1-[[[6-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 600.03 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[6-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126513500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).