1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane

C88H94N24O9 — CID 158834129

About 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane

1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane (PubChem CID 158834129) has the molecular formula C88H94N24O9 and a molecular weight of 1631.88 g/mol. Its IUPAC name is 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane.

Molecular Properties

• Compound Name: 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane
• PubChem CID: 158834129
• Molecular Formula: C88H94N24O9
• Molecular Weight: 1631.88 g/mol
• Exact Mass: 1630.76
• IUPAC Name: 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane
• SMILES: C#Cc1cc(-c2cccc(C#N)c2)nc(NCC(=O)OC(C)(C)C)n1.CC.CC(C)(C)OC(=O)CNc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C4(O)CCCC4)n3)nn2)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCCC5)n4)nn3)nc(NCC(=O)O)n2)c1.[N-]=[N+]=NCc1cccc(C2(O)CCCC2)n1
• InChI: InChI=1S/C30H32N8O3.C26H24N8O3.C19H18N4O2.C11H14N4O.C2H6/c1-29(2,3)41-27(39)17-32-28-34-23(21-9-6-8-20(14-21)16-31)15-24(35-28)25-19-38(37-36-25)18-22-10-7-11-26(33-22)30(40)12-4-5-13-30;27-13-17-5-3-6-18(11-17)20-12-21(31-25(30-20)28-14-24(35)36)22-16-34(33-32-22)15-19-7-4-8-23(29-19)26(37)9-1-2-10-26;1-5-15-10-16(14-8-6-7-13(9-14)11-20)23-18(22-15)21-12-17(24)25-19(2,3)4;12-15-13-8-9-4-3-5-10(14-9)11(16)6-1-2-7-11;1-2/h6-11,14-15,19,40H,4-5,12-13,17-18H2,1-3H3,(H,32,34,35);3-8,11-12,16,37H,1-2,9-10,14-15H2,(H,35,36)(H,28,30,31);1,6-10H,12H2,2-4H3,(H,21,22,23);3-5,16H,1-2,6-8H2;1-2H3
• InChIKey: IXKLMAMCTWHUSJ-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 484.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1631.88
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane?

The IUPAC name of 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane (CID 158834129) is 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane.

What is the SMILES notation for 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane?

The canonical SMILES for 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane is C#Cc1cc(-c2cccc(C#N)c2)nc(NCC(=O)OC(C)(C)C)n1.CC.CC(C)(C)OC(=O)CNc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C4(O)CCCC4)n3)nn2)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCCC5)n4)nn3)nc(NCC(=O)O)n2)c1.[N-]=[N+]=NCc1cccc(C2(O)CCCC2)n1.

What is the InChIKey of 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane?

The InChIKey is IXKLMAMCTWHUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3.C26H24N8O3.C19H18N4O2.C11H14N4O.C2H6/c1-29(2,3)41-27(39)17-32-28-34-23(21-9-6-8-20(14-21)16-31)15-24(35-28)25-19-38(37-36-25)18-22-10-7-11-26(33-22)30(40)12-4-5-13-30;27-13-17-5-3-6-18(11-17)20-12-21(31-25(30-20)28-14-24(35)36)22-16-34(33-32-22)15-19-7-4-8-23(29-19)26(37)9-1-2-10-26;1-5-15-10-16(14-8-6-7-13(9-14)11-20)23-18(22-15)21-12-17(24)25-19(2,3)4;12-15-13-8-9-4-3-5-10(14-9)11(16)6-1-2-7-11;1-2/h6-11,14-15,19,40H,4-5,12-13,17-18H2,1-3H3,(H,32,34,35);3-8,11-12,16,37H,1-2,9-10,14-15H2,(H,35,36)(H,28,30,31);1,6-10H,12H2,2-4H3,(H,21,22,23);3-5,16H,1-2,6-8H2;1-2H3.

What are the key properties of 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane?

1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane has a molecular weight of 1631.88 g/mol, XLogP of 13.64, 23 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(azidomethyl)-2-pyridinyl]cyclopentan-1-ol;tert-butyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate;tert-butyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate;2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;ethane is sourced from PubChem (CID 158834129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).