[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone

C25H30F3N9O — CID 166630601

About [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone

[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone (PubChem CID 166630601) has the molecular formula C25H30F3N9O and a molecular weight of 529.57 g/mol. Its IUPAC name is [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
• PubChem CID: 166630601
• Molecular Formula: C25H30F3N9O
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.25
• IUPAC Name: [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
• SMILES: CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cc(F)c(F)cc4F)C3)n2)CC1
• InChI: InChI=1S/C25H30F3N9O/c1-3-35-6-8-36(9-7-35)23-13-21(30-22-10-15(2)33-34-22)31-25(32-23)29-16-4-5-37(14-16)24(38)17-11-19(27)20(28)12-18(17)26/h10-13,16H,3-9,14H2,1-2H3,(H3,29,30,31,32,33,34)/t16-/m0/s1
• InChIKey: JDCCZLMDFSYUTI-INIZCTEOSA-N
• XLogP: 3.14
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone?

The IUPAC name of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone (CID 166630601) is [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone.

What is the SMILES notation for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone?

The canonical SMILES for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cc(F)c(F)cc4F)C3)n2)CC1.

What is the InChIKey of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone?

The InChIKey is JDCCZLMDFSYUTI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30F3N9O/c1-3-35-6-8-36(9-7-35)23-13-21(30-22-10-15(2)33-34-22)31-25(32-23)29-16-4-5-37(14-16)24(38)17-11-19(27)20(28)12-18(17)26/h10-13,16H,3-9,14H2,1-2H3,(H3,29,30,31,32,33,34)/t16-/m0/s1.

What are the key properties of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone?

[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone has a molecular weight of 529.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 166630601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).