methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate

C32H33F6IN8O2 — CID 162556789

About methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate

methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate (PubChem CID 162556789) has the molecular formula C32H33F6IN8O2 and a molecular weight of 802.56 g/mol. Its IUPAC name is methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
• PubChem CID: 162556789
• Molecular Formula: C32H33F6IN8O2
• Molecular Weight: 802.56 g/mol
• Exact Mass: 802.17
• IUPAC Name: methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(N2CCCCC2)nc1N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3=CN(C)I=C3)cn2)C1
• InChI: InChI=1S/C32H33F6IN8O2/c1-44-18-21(13-39-44)22-14-40-29(41-15-22)47(17-20-10-23(31(33,34)35)12-24(11-20)32(36,37)38)25-6-9-46(19-25)27-26(28(48)49-2)16-42-30(43-27)45-7-4-3-5-8-45/h10-16,18,25H,3-9,17,19H2,1-2H3
• InChIKey: GHHKHWJDQYVJIZ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 90.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.56
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The IUPAC name of methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate (CID 162556789) is methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCCCC2)nc1N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3=CN(C)I=C3)cn2)C1.

What is the InChIKey of methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The InChIKey is GHHKHWJDQYVJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6IN8O2/c1-44-18-21(13-39-44)22-14-40-29(41-15-22)47(17-20-10-23(31(33,34)35)12-24(11-20)32(36,37)38)25-6-9-46(19-25)27-26(28(48)49-2)16-42-30(43-27)45-7-4-3-5-8-45/h10-16,18,25H,3-9,17,19H2,1-2H3.

What are the key properties of methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate has a molecular weight of 802.56 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 162556789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).