N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide

C22H26N8OS — CID 165152626

About N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide

N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 165152626) has the molecular formula C22H26N8OS and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 165152626
• Molecular Formula: C22H26N8OS
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.20
• IUPAC Name: N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)C3CCCN3)C2)n1
• InChI: InChI=1S/C22H26N8OS/c1-14-26-19(29-22-25-12-18(32-22)15-4-8-23-9-5-15)11-20(27-14)30-10-6-16(13-30)28-21(31)17-3-2-7-24-17/h4-5,8-9,11-12,16-17,24H,2-3,6-7,10,13H2,1H3,(H,28,31)(H,25,26,27,29)/t16-,17?/m0/s1
• InChIKey: ZNDRDBGMXRIHPC-BHWOMJMDSA-N
• XLogP: 2.49
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 165152626) is N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide is Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)C3CCCN3)C2)n1.

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

The InChIKey is ZNDRDBGMXRIHPC-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H26N8OS/c1-14-26-19(29-22-25-12-18(32-22)15-4-8-23-9-5-15)11-20(27-14)30-10-6-16(13-30)28-21(31)17-3-2-7-24-17/h4-5,8-9,11-12,16-17,24H,2-3,6-7,10,13H2,1H3,(H,28,31)(H,25,26,27,29)/t16-,17?/m0/s1.

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

N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165152626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).