tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C53H67ClF6N16O4 — CID 163951009

About tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 163951009) has the molecular formula C53H67ClF6N16O4 and a molecular weight of 1141.67 g/mol. Its IUPAC name is tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 163951009
• Molecular Formula: C53H67ClF6N16O4
• Molecular Weight: 1141.67 g/mol
• Exact Mass: 1140.51
• IUPAC Name: tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc(N)cc2C(F)(F)F)CC1.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3cc(C(F)(F)F)c(N4CCNCC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C24H29F3N8O.C15H21F3N4O2.C14H17ClN4O/c1-33(2)22(36)18-11-15-13-30-23(32-21(15)35(18)16-5-3-4-6-16)31-20-12-17(24(25,26)27)19(14-29-20)34-9-7-28-8-10-34;1-14(2,3)24-13(23)22-6-4-21(5-7-22)11-9-20-12(19)8-10(11)15(16,17)18;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h11-14,16,28H,3-10H2,1-2H3,(H,29,30,31,32);8-9H,4-7H2,1-3H3,(H2,19,20);7-8,10H,3-6H2,1-2H3
• InChIKey: RZHPKOKSKVDSOO-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 213.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.67
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 163951009) is tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)OC(=O)N1CCN(c2cnc(N)cc2C(F)(F)F)CC1.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3cc(C(F)(F)F)c(N4CCNCC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is RZHPKOKSKVDSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O.C15H21F3N4O2.C14H17ClN4O/c1-33(2)22(36)18-11-15-13-30-23(32-21(15)35(18)16-5-3-4-6-16)31-20-12-17(24(25,26)27)19(14-29-20)34-9-7-28-8-10-34;1-14(2,3)24-13(23)22-6-4-21(5-7-22)11-9-20-12(19)8-10(11)15(16,17)18;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h11-14,16,28H,3-10H2,1-2H3,(H,29,30,31,32);8-9H,4-7H2,1-3H3,(H2,19,20);7-8,10H,3-6H2,1-2H3.

What are the key properties of tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1141.67 g/mol, XLogP of 9.46, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 163951009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).