1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C20H27N7O2S — CID 152587476

About 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 152587476) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 152587476
• Molecular Formula: C20H27N7O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C)s3)n2)C1
• InChI: InChI=1S/C20H27N7O2S/c1-3-18(28)27-5-4-15(13-27)22-19-23-16(12-26-6-8-29-9-7-26)10-17(24-19)25-20-21-11-14(2)30-20/h3,10-11,15H,1,4-9,12-13H2,2H3,(H2,21,22,23,24,25)/t15-/m0/s1
• InChIKey: YUTKCEOKWZKVPX-HNNXBMFYSA-N
• XLogP: 2.02
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 152587476) is 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C)s3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is YUTKCEOKWZKVPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-3-18(28)27-5-4-15(13-27)22-19-23-16(12-26-6-8-29-9-7-26)10-17(24-19)25-20-21-11-14(2)30-20/h3,10-11,15H,1,4-9,12-13H2,2H3,(H2,21,22,23,24,25)/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 429.55 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 152587476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).