tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C35H48N8O4 — CID 123774890

About tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 123774890) has the molecular formula C35H48N8O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 123774890
• Molecular Formula: C35H48N8O4
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.38
• IUPAC Name: tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1CNc1ncc(-c2ccc(-c3cnc(NCC4(C)CCCN4C(=O)OC(C)(C)C)nc3)cc2)cn1
• InChI: InChI=1S/C35H48N8O4/c1-33(2,3)46-31(44)42-16-8-10-28(42)22-40-29-36-18-26(19-37-29)24-11-13-25(14-12-24)27-20-38-30(39-21-27)41-23-35(7)15-9-17-43(35)32(45)47-34(4,5)6/h11-14,18-21,28H,8-10,15-17,22-23H2,1-7H3,(H,36,37,40)(H,38,39,41)
• InChIKey: QRRUQTRMUZIONE-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 123774890) is tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1ncc(-c2ccc(-c3cnc(NCC4(C)CCCN4C(=O)OC(C)(C)C)nc3)cc2)cn1.

What is the InChIKey of tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is QRRUQTRMUZIONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N8O4/c1-33(2,3)46-31(44)42-16-8-10-28(42)22-40-29-36-18-26(19-37-29)24-11-13-25(14-12-24)27-20-38-30(39-21-27)41-23-35(7)15-9-17-43(35)32(45)47-34(4,5)6/h11-14,18-21,28H,8-10,15-17,22-23H2,1-7H3,(H,36,37,40)(H,38,39,41).

What are the key properties of tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 644.82 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123774890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).