3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one

C28H35N7OS — CID 167710846

About 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one

3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 167710846) has the molecular formula C28H35N7OS and a molecular weight of 517.70 g/mol. Its IUPAC name is 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
• PubChem CID: 167710846
• Molecular Formula: C28H35N7OS
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.26
• IUPAC Name: 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
• SMILES: Cc1cc(-c2ccnc(NC(=CN)/C=N/[C@@H]3CCNC3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C28H35N7OS/c1-18-13-20(6-5-19(18)7-8-24(36)25-17-33-26(37-25)28(2,3)4)23-10-12-31-27(35-23)34-22(14-29)16-32-21-9-11-30-15-21/h5-6,10,12-14,16-17,21,30H,7-9,11,15,29H2,1-4H3,(H,31,34,35)/b22-14?,32-16+/t21-/m1/s1
• InChIKey: YHPDYPGVESGLRG-SYLGOQHTSA-N
• XLogP: 4.67
• TPSA: 118.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one?

The IUPAC name of 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one (CID 167710846) is 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one.

What is the SMILES notation for 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one?

The canonical SMILES for 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one is Cc1cc(-c2ccnc(NC(=CN)/C=N/[C@@H]3CCNC3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one?

The InChIKey is YHPDYPGVESGLRG-SYLGOQHTSA-N. The full InChI is InChI=1S/C28H35N7OS/c1-18-13-20(6-5-19(18)7-8-24(36)25-17-33-26(37-25)28(2,3)4)23-10-12-31-27(35-23)34-22(14-29)16-32-21-9-11-30-15-21/h5-6,10,12-14,16-17,21,30H,7-9,11,15,29H2,1-4H3,(H,31,34,35)/b22-14?,32-16+/t21-/m1/s1.

What are the key properties of 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one?

3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 517.70 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 167710846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).