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

C21H26N8OS — CID 155589648

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

(2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide (PubChem CID 155589648) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
• PubChem CID: 155589648
• Molecular Formula: C21H26N8OS
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.20
• IUPAC Name: (2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1
• InChI: InChI=1S/C21H26N8OS/c1-13(22-3)20(30)27-16-6-9-29(12-16)19-10-18(25-14(2)26-19)28-21-24-11-17(31-21)15-4-7-23-8-5-15/h4-5,7-8,10-11,13,16,22H,6,9,12H2,1-3H3,(H,27,30)(H,24,25,26,28)/t13-,16-/m0/s1
• InChIKey: XWPRYNRKBGLVCD-BBRMVZONSA-N
• XLogP: 2.35
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide (CID 155589648) is (2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide.

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

The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.

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

The InChIKey is XWPRYNRKBGLVCD-BBRMVZONSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-13(22-3)20(30)27-16-6-9-29(12-16)19-10-18(25-14(2)26-19)28-21-24-11-17(31-21)15-4-7-23-8-5-15/h4-5,7-8,10-11,13,16,22H,6,9,12H2,1-3H3,(H,27,30)(H,24,25,26,28)/t13-,16-/m0/s1.

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

(2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 438.56 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 155589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).