bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane

C110H137F5N38O10S5 — CID 157198603

About bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane

bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane (PubChem CID 157198603) has the molecular formula C110H137F5N38O10S5 and a molecular weight of 2406.89 g/mol. Its IUPAC name is bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane.

Molecular Properties

• Compound Name: bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane
• PubChem CID: 157198603
• Molecular Formula: C110H137F5N38O10S5
• Molecular Weight: 2406.89 g/mol
• Exact Mass: 2404.99
• IUPAC Name: bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane
• SMILES: CC(C)(C)N=C=O.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCNC(=O)NC(C)(C)C)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCNC(=O)NC(C)(C)C)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCN(C(=O)NC(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCN(C(=O)NC(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCNC3)c2s1
• InChI: InChI=1S/2C22H27FN8O2S.2C22H28FN7O2S.C17H18FN7OS.C5H9NO/c2*1-12(14-8-15(23)10-24-9-14)25-20-27-16(17-18(28-20)26-13(2)34-17)19(32)30-6-7-31(11-30)21(33)29-22(3,4)5;2*1-12(14-9-15(23)11-24-10-14)26-20-28-17(18-19(29-20)27-13(2)33-18)16(31)7-6-8-25-21(32)30-22(3,4)5;1-9(11-5-12(18)7-20-6-11)21-17-23-13(16(26)25-4-3-19-8-25)14-15(24-17)22-10(2)27-14;1-5(2,3)6-4-7/h2*8-10,12H,6-7,11H2,1-5H3,(H,29,33)(H,25,27,28);2*9-12H,6-8H2,1-5H3,(H2,25,30,32)(H,26,28,29);5-7,9,19H,3-4,8H2,1-2H3,(H,21,23,24);1-3H3/t4*12-;9-;/m00000./s1
• InChIKey: AQNPEYQZVVFCSD-ZPXVOLRFSA-N
• XLogP: 18.20
• TPSA: 601.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2406.89
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane?

The IUPAC name of bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane (CID 157198603) is bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane.

What is the SMILES notation for bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane?

The canonical SMILES for bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane is CC(C)(C)N=C=O.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCNC(=O)NC(C)(C)C)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCNC(=O)NC(C)(C)C)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCN(C(=O)NC(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCN(C(=O)NC(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCNC3)c2s1.

What is the InChIKey of bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane?

The InChIKey is AQNPEYQZVVFCSD-ZPXVOLRFSA-N. The full InChI is InChI=1S/2C22H27FN8O2S.2C22H28FN7O2S.C17H18FN7OS.C5H9NO/c2*1-12(14-8-15(23)10-24-9-14)25-20-27-16(17-18(28-20)26-13(2)34-17)19(32)30-6-7-31(11-30)21(33)29-22(3,4)5;2*1-12(14-9-15(23)11-24-10-14)26-20-28-17(18-19(29-20)27-13(2)33-18)16(31)7-6-8-25-21(32)30-22(3,4)5;1-9(11-5-12(18)7-20-6-11)21-17-23-13(16(26)25-4-3-19-8-25)14-15(24-17)22-10(2)27-14;1-5(2,3)6-4-7/h2*8-10,12H,6-7,11H2,1-5H3,(H,29,33)(H,25,27,28);2*9-12H,6-8H2,1-5H3,(H2,25,30,32)(H,26,28,29);5-7,9,19H,3-4,8H2,1-2H3,(H,21,23,24);1-3H3/t4*12-;9-;/m00000./s1.

What are the key properties of bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane?

bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane has a molecular weight of 2406.89 g/mol, XLogP of 18.20, 28 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-tert-butyl-3-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide);bis(1-tert-butyl-3-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]urea);[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-imidazolidin-1-ylmethanone;2-isocyanato-2-methylpropane is sourced from PubChem (CID 157198603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).