tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H34N8O3S — CID 155589665

About tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 155589665) has the molecular formula C27H34N8O3S and a molecular weight of 550.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 155589665
• Molecular Formula: C27H34N8O3S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.25
• IUPAC Name: tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C27H34N8O3S/c1-17-30-22(33-25-29-15-21(39-25)18-7-10-28-11-8-18)14-23(31-17)34-13-9-19(16-34)32-24(36)20-6-5-12-35(20)26(37)38-27(2,3)4/h7-8,10-11,14-15,19-20H,5-6,9,12-13,16H2,1-4H3,(H,32,36)(H,29,30,31,33)/t19-,20-/m0/s1
• InChIKey: DSPVMOLEFLLVFY-PMACEKPBSA-N
• XLogP: 4.14
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 155589665) is tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is DSPVMOLEFLLVFY-PMACEKPBSA-N. The full InChI is InChI=1S/C27H34N8O3S/c1-17-30-22(33-25-29-15-21(39-25)18-7-10-28-11-8-18)14-23(31-17)34-13-9-19(16-34)32-24(36)20-6-5-12-35(20)26(37)38-27(2,3)4/h7-8,10-11,14-15,19-20H,5-6,9,12-13,16H2,1-4H3,(H,32,36)(H,29,30,31,33)/t19-,20-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 550.69 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155589665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).