N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide

C24H21ClF3N9O2S — CID 146809267

About N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide

N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide (PubChem CID 146809267) has the molecular formula C24H21ClF3N9O2S and a molecular weight of 592.01 g/mol. Its IUPAC name is N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide
• PubChem CID: 146809267
• Molecular Formula: C24H21ClF3N9O2S
• Molecular Weight: 592.01 g/mol
• Exact Mass: 591.12
• IUPAC Name: N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide
• SMILES: CC(NC(=O)c1cc(NCCNc2cnccn2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C24H21ClF3N9O2S/c1-13(23-34-10-19(40-23)18(38)7-14-6-15(24(26,27)28)16(25)9-33-14)37-22(39)17-8-20(36-12-35-17)30-4-5-32-21-11-29-2-3-31-21/h2-3,6,8-13H,4-5,7H2,1H3,(H,31,32)(H,37,39)(H,30,35,36)
• InChIKey: RZSOHWOKXQGVLV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 147.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.01
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide?

The IUPAC name of N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide (CID 146809267) is N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide?

The canonical SMILES for N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(NCCNc2cnccn2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide?

The InChIKey is RZSOHWOKXQGVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N9O2S/c1-13(23-34-10-19(40-23)18(38)7-14-6-15(24(26,27)28)16(25)9-33-14)37-22(39)17-8-20(36-12-35-17)30-4-5-32-21-11-29-2-3-31-21/h2-3,6,8-13H,4-5,7H2,1H3,(H,31,32)(H,37,39)(H,30,35,36).

What are the key properties of N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide?

N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 592.01 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 146809267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).