tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C22H32N6O3S — CID 155985387

About tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 155985387) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 155985387
• Molecular Formula: C22H32N6O3S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.23
• IUPAC Name: tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1nc(Nc2ncc(C)s2)cc(C2CCCN2C(=O)C(C)(C)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C22H32N6O3S/c1-13-12-23-19(32-13)26-17-11-15(24-14(2)25-17)16-9-8-10-28(16)18(29)22(6,7)27-20(30)31-21(3,4)5/h11-12,16H,8-10H2,1-7H3,(H,27,30)(H,23,24,25,26)
• InChIKey: HNRHXAKXDWDTAY-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 155985387) is tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is Cc1nc(Nc2ncc(C)s2)cc(C2CCCN2C(=O)C(C)(C)NC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is HNRHXAKXDWDTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-13-12-23-19(32-13)26-17-11-15(24-14(2)25-17)16-9-8-10-28(16)18(29)22(6,7)27-20(30)31-21(3,4)5/h11-12,16H,8-10H2,1-7H3,(H,27,30)(H,23,24,25,26).

What are the key properties of tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 460.60 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-[2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155985387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).