[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone

C89H104N18O10 — CID 161060340

IUPAC[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone
SMILESC=CCOCCOc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CCCC(O)C(CC)COc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCCOCCO)ccn5)n4)ccc3[nH]2)CC1
InChIInChI=1S/C32H40N6O3.C29H32N6O3.C28H32N6O4/c1-4-6-30(39)23(5-2)21-41-25-9-11-33-28(20-25)27-10-12-34-31(36-27)18-22-7-8-26-24(17-22)19-29(35-26)32(40)38-15-13-37(3)14-16-38;1-3-14-37-15-16-38-23-6-8-30-26(20-23)25-7-9-31-28(33-25)18-21-4-5-24-22(17-21)19-27(32-24)29(36)35-12-10-34(2)11-13-35;1-33-8-10-34(11-9-33)28(36)26-18-21-16-20(2-3-23(21)31-26)17-27-30-7-5-24(32-27)25-19-22(4-6-29-25)38-15-14-37-13-12-35/h7-12,17,19-20,23,30,35,39H,4-6,13-16,18,21H2,1-3H3;3-9,17,19-20,32H,1,10-16,18H2,2H3;2-7,16,18-19,31,35H,8-15,17H2,1H3
InChIKeyUDHUFZWCNIHSDH-UHFFFAOYSA-N
MW1585.93 g/mol
LogP10.53
Rot. Bonds31

About [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone

[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone (PubChem CID 161060340) has the molecular formula C89H104N18O10 and a molecular weight of 1585.93 g/mol. Its IUPAC name is [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone
PubChem CID161060340
Molecular FormulaC89H104N18O10
Molecular Weight1585.93 g/mol
Exact Mass1584.82
IUPAC Name[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone
SMILESC=CCOCCOc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CCCC(O)C(CC)COc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCCOCCO)ccn5)n4)ccc3[nH]2)CC1
InChIInChI=1S/C32H40N6O3.C29H32N6O3.C28H32N6O4/c1-4-6-30(39)23(5-2)21-41-25-9-11-33-28(20-25)27-10-12-34-31(36-27)18-22-7-8-26-24(17-22)19-29(35-26)32(40)38-15-13-37(3)14-16-38;1-3-14-37-15-16-38-23-6-8-30-26(20-23)25-7-9-31-28(33-25)18-21-4-5-24-22(17-21)19-27(32-24)29(36)35-12-10-34(2)11-13-35;1-33-8-10-34(11-9-33)28(36)26-18-21-16-20(2-3-23(21)31-26)17-27-30-7-5-24(32-27)25-19-22(4-6-29-25)38-15-14-37-13-12-35/h7-12,17,19-20,23,30,35,39H,4-6,13-16,18,21H2,1-3H3;3-9,17,19-20,32H,1,10-16,18H2,2H3;2-7,16,18-19,31,35H,8-15,17H2,1H3
InChIKeyUDHUFZWCNIHSDH-UHFFFAOYSA-N
XLogP10.53
TPSA320.64 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.93
LogP ≤ 510.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone with MolForge

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Related Compounds

[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 161060343
[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233675
[5-[[4-[4-[(E)-4-hydroxybut-2-enoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(2-methoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(pyridin-3-ylmethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone
CID 159726983
2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile
CID 158710998
[5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 123842313
2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile
CID 160807832
[5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235779
6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl-[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone
CID 161304597
[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
CID 161499880
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
CID 160854739
[5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233659
[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235860

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone?
The IUPAC name of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone (CID 161060340) is [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone?
The canonical SMILES for [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone is C=CCOCCOc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CCCC(O)C(CC)COc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCCOCCO)ccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone?
The InChIKey is UDHUFZWCNIHSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3.C29H32N6O3.C28H32N6O4/c1-4-6-30(39)23(5-2)21-41-25-9-11-33-28(20-25)27-10-12-34-31(36-27)18-22-7-8-26-24(17-22)19-29(35-26)32(40)38-15-13-37(3)14-16-38;1-3-14-37-15-16-38-23-6-8-30-26(20-23)25-7-9-31-28(33-25)18-21-4-5-24-22(17-21)19-27(32-24)29(36)35-12-10-34(2)11-13-35;1-33-8-10-34(11-9-33)28(36)26-18-21-16-20(2-3-23(21)31-26)17-27-30-7-5-24(32-27)25-19-22(4-6-29-25)38-15-14-37-13-12-35/h7-12,17,19-20,23,30,35,39H,4-6,13-16,18,21H2,1-3H3;3-9,17,19-20,32H,1,10-16,18H2,2H3;2-7,16,18-19,31,35H,8-15,17H2,1H3.
What are the key properties of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone?
[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone has a molecular weight of 1585.93 g/mol, XLogP of 10.53, 31 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-prop-2-enoxyethoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 161060340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).