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

C56H70N14O6S2 — CID 167586956

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

tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 167586956) has the molecular formula C56H70N14O6S2 and a molecular weight of 1099.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate
• PubChem CID: 167586956
• Molecular Formula: C56H70N14O6S2
• Molecular Weight: 1099.40 g/mol
• Exact Mass: 1098.50
• IUPAC Name: tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate
• SMILES: Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/2C28H35N7O3S/c2*1-18-31-24(33-26-30-16-23(39-26)20-7-10-29-11-8-20)15-25(32-18)34-13-9-19(17-34)14-22(36)21-6-5-12-35(21)27(37)38-28(2,3)4/h2*7-8,10-11,15-16,19,21H,5-6,9,12-14,17H2,1-4H3,(H,30,31,32,33)/t2*19-,21+/m11/s1
• InChIKey: HXRYQIPIGSQUBR-MTZPEXLVSA-N
• XLogP: 10.46
• TPSA: 226.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.40
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate (CID 167586956) is tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate.

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

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

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

The InChIKey is HXRYQIPIGSQUBR-MTZPEXLVSA-N. The full InChI is InChI=1S/2C28H35N7O3S/c2*1-18-31-24(33-26-30-16-23(39-26)20-7-10-29-11-8-20)15-25(32-18)34-13-9-19(17-34)14-22(36)21-6-5-12-35(21)27(37)38-28(2,3)4/h2*7-8,10-11,15-16,19,21H,5-6,9,12-14,17H2,1-4H3,(H,30,31,32,33)/t2*19-,21+/m11/s1.

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

tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 1099.40 g/mol, XLogP of 10.46, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167586956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).