(4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane

C90H109ClN16O19 — CID 158895630

About (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane

(4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane (PubChem CID 158895630) has the molecular formula C90H109ClN16O19 and a molecular weight of 1754.41 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane.

Molecular Properties

• Compound Name: (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane
• PubChem CID: 158895630
• Molecular Formula: C90H109ClN16O19
• Molecular Weight: 1754.41 g/mol
• Exact Mass: 1752.77
• IUPAC Name: (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane
• SMILES: C.CCCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)cc1.CCOCOc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1.CCOCOc1cccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1.COCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)cc1
• InChI: InChI=1S/C23H28N4O4.C22H25ClN4O5.2C22H26N4O5.CH4/c1-2-3-10-30-17-7-4-15(5-8-17)21(29)19-11-24-22-20(19)23(26-14-25-22)27-16-6-9-18(12-28)31-13-16;1-2-30-12-32-14-5-6-18(23)16(7-14)20(29)17-8-24-21-19(17)22(26-11-25-21)27-13-3-4-15(9-28)31-10-13;1-29-8-9-30-16-5-2-14(3-6-16)20(28)18-10-23-21-19(18)22(25-13-24-21)26-15-4-7-17(11-27)31-12-15;1-2-29-13-31-16-5-3-4-14(8-16)20(28)18-9-23-21-19(18)22(25-12-24-21)26-15-6-7-17(10-27)30-11-15;/h4-5,7-8,11,14,16,18,28H,2-3,6,9-10,12-13H2,1H3,(H2,24,25,26,27);5-8,11,13,15,28H,2-4,9-10,12H2,1H3,(H2,24,25,26,27);2-3,5-6,10,13,15,17,27H,4,7-9,11-12H2,1H3,(H2,23,24,25,26);3-5,8-9,12,15,17,27H,2,6-7,10-11,13H2,1H3,(H2,23,24,25,26);1H4/t16-,18+;13-,15+;15-,17-;15-,17+;/m1101./s1
• InChIKey: JEUHKIGMHRGECM-YPKOKAJSSA-N
• XLogP: 11.80
• TPSA: 465.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1754.41
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane?

The IUPAC name of (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane (CID 158895630) is (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane.

What is the SMILES notation for (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane?

The canonical SMILES for (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane is C.CCCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)cc1.CCOCOc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1.CCOCOc1cccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1.COCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)cc1.

What is the InChIKey of (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane?

The InChIKey is JEUHKIGMHRGECM-YPKOKAJSSA-N. The full InChI is InChI=1S/C23H28N4O4.C22H25ClN4O5.2C22H26N4O5.CH4/c1-2-3-10-30-17-7-4-15(5-8-17)21(29)19-11-24-22-20(19)23(26-14-25-22)27-16-6-9-18(12-28)31-13-16;1-2-30-12-32-14-5-6-18(23)16(7-14)20(29)17-8-24-21-19(17)22(26-11-25-21)27-13-3-4-15(9-28)31-10-13;1-29-8-9-30-16-5-2-14(3-6-16)20(28)18-10-23-21-19(18)22(25-13-24-21)26-15-4-7-17(11-27)31-12-15;1-2-29-13-31-16-5-3-4-14(8-16)20(28)18-9-23-21-19(18)22(25-12-24-21)26-15-6-7-17(10-27)30-11-15;/h4-5,7-8,11,14,16,18,28H,2-3,6,9-10,12-13H2,1H3,(H2,24,25,26,27);5-8,11,13,15,28H,2-4,9-10,12H2,1H3,(H2,24,25,26,27);2-3,5-6,10,13,15,17,27H,4,7-9,11-12H2,1H3,(H2,23,24,25,26);3-5,8-9,12,15,17,27H,2,6-7,10-11,13H2,1H3,(H2,23,24,25,26);1H4/t16-,18+;13-,15+;15-,17-;15-,17+;/m1101./s1.

What are the key properties of (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane?

(4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane has a molecular weight of 1754.41 g/mol, XLogP of 11.80, 36 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane is sourced from PubChem (CID 158895630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).