tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate

C20H29N7O2S — CID 155589642

About tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate

tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate (PubChem CID 155589642) has the molecular formula C20H29N7O2S and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate
• PubChem CID: 155589642
• Molecular Formula: C20H29N7O2S
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.21
• IUPAC Name: tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate
• SMILES: C=C(/C=C\N)c1cnc(Nc2cc(N(C)CCNC(=O)OC(C)(C)C)nc(C)n2)s1
• InChI: InChI=1S/C20H29N7O2S/c1-13(7-8-21)15-12-23-18(30-15)26-16-11-17(25-14(2)24-16)27(6)10-9-22-19(28)29-20(3,4)5/h7-8,11-12H,1,9-10,21H2,2-6H3,(H,22,28)(H,23,24,25,26)/b8-7-
• InChIKey: FDANCRWHPDVPST-FPLPWBNLSA-N
• XLogP: 3.43
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate (CID 155589642) is tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate is C=C(/C=C\N)c1cnc(Nc2cc(N(C)CCNC(=O)OC(C)(C)C)nc(C)n2)s1.

What is the InChIKey of tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate?

The InChIKey is FDANCRWHPDVPST-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H29N7O2S/c1-13(7-8-21)15-12-23-18(30-15)26-16-11-17(25-14(2)24-16)27(6)10-9-22-19(28)29-20(3,4)5/h7-8,11-12H,1,9-10,21H2,2-6H3,(H,22,28)(H,23,24,25,26)/b8-7-.

What are the key properties of tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate?

tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate has a molecular weight of 431.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[6-[[5-[(3Z)-4-aminobuta-1,3-dien-2-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 155589642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).