6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C49H77N13O7S2 — CID 167679347

IUPAC6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCCc1nc(NCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCN)cc(Nc2ncc(C3CCC3)s2)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N6O3S.C15H22N6S.C9H17NO4/c1-7-20-28-21(14-22(29-20)30-23-27-15-19(35-23)17-10-8-11-17)26-13-9-12-18(32)16(2)31(6)24(33)34-25(3,4)5;1-2-12-19-13(17-7-6-16)8-14(20-12)21-15-18-9-11(22-15)10-4-3-5-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h14-17H,7-13H2,1-6H3,(H2,26,27,28,29,30);8-10H,2-7,16H2,1H3,(H2,17,18,19,20,21);6H,1-5H3,(H,11,12)/t16-;;6-/m0.0/s1
InChIKeyVHEUWEBQTTYZAL-KVDKIPNZSA-N
MW1024.37 g/mol
LogP9.73
Rot. Bonds20

About 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 167679347) has the molecular formula C49H77N13O7S2 and a molecular weight of 1024.37 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID167679347
Molecular FormulaC49H77N13O7S2
Molecular Weight1024.37 g/mol
Exact Mass1023.55
IUPAC Name6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCCc1nc(NCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCN)cc(Nc2ncc(C3CCC3)s2)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N6O3S.C15H22N6S.C9H17NO4/c1-7-20-28-21(14-22(29-20)30-23-27-15-19(35-23)17-10-8-11-17)26-13-9-12-18(32)16(2)31(6)24(33)34-25(3,4)5;1-2-12-19-13(17-7-6-16)8-14(20-12)21-15-18-9-11(22-15)10-4-3-5-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h14-17H,7-13H2,1-6H3,(H2,26,27,28,29,30);8-10H,2-7,16H2,1H3,(H2,17,18,19,20,21);6H,1-5H3,(H,11,12)/t16-;;6-/m0.0/s1
InChIKeyVHEUWEBQTTYZAL-KVDKIPNZSA-N
XLogP9.73
TPSA264.93 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001024.37
LogP ≤ 59.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 167679347) is 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CCc1nc(NCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCN)cc(Nc2ncc(C3CCC3)s2)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is VHEUWEBQTTYZAL-KVDKIPNZSA-N. The full InChI is InChI=1S/C25H38N6O3S.C15H22N6S.C9H17NO4/c1-7-20-28-21(14-22(29-20)30-23-27-15-19(35-23)17-10-8-11-17)26-13-9-12-18(32)16(2)31(6)24(33)34-25(3,4)5;1-2-12-19-13(17-7-6-16)8-14(20-12)21-15-18-9-11(22-15)10-4-3-5-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h14-17H,7-13H2,1-6H3,(H2,26,27,28,29,30);8-10H,2-7,16H2,1H3,(H2,17,18,19,20,21);6H,1-5H3,(H,11,12)/t16-;;6-/m0.0/s1.
What are the key properties of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 1024.37 g/mol, XLogP of 9.73, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 167679347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).