[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

C85H89N19O8 — CID 159726983

IUPAC[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
SMILESCN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OC/C=C/CO)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCc6cccnc6)ccn5)n4)ccc3[nH]2)CC1.COCCOc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
InChIInChI=1S/C30H29N7O2.C28H30N6O3.C27H30N6O3/c1-36-11-13-37(14-12-36)30(38)28-17-23-15-21(4-5-25(23)34-28)16-29-33-10-7-26(35-29)27-18-24(6-9-32-27)39-20-22-3-2-8-31-19-22;1-33-10-12-34(13-11-33)28(36)26-18-21-16-20(4-5-23(21)31-26)17-27-30-9-7-24(32-27)25-19-22(6-8-29-25)37-15-3-2-14-35;1-32-9-11-33(12-10-32)27(34)25-17-20-15-19(3-4-22(20)30-25)16-26-29-8-6-23(31-26)24-18-21(5-7-28-24)36-14-13-35-2/h2-10,15,17-19,34H,11-14,16,20H2,1H3;2-9,16,18-19,31,35H,10-15,17H2,1H3;3-8,15,17-18,30H,9-14,16H2,1-2H3/b;3-2+;
InChIKeyNATJFTWFZAPQOI-VQSZBRBVSA-N
MW1504.77 g/mol
LogP9.92
Rot. Bonds23

About [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

[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 (PubChem CID 159726983) has the molecular formula C85H89N19O8 and a molecular weight of 1504.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159726983
Molecular FormulaC85H89N19O8
Molecular Weight1504.77 g/mol
Exact Mass1503.71
IUPAC Name[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
SMILESCN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OC/C=C/CO)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCc6cccnc6)ccn5)n4)ccc3[nH]2)CC1.COCCOc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
InChIInChI=1S/C30H29N7O2.C28H30N6O3.C27H30N6O3/c1-36-11-13-37(14-12-36)30(38)28-17-23-15-21(4-5-25(23)34-28)16-29-33-10-7-26(35-29)27-18-24(6-9-32-27)39-20-22-3-2-8-31-19-22;1-33-10-12-34(13-11-33)28(36)26-18-21-16-20(4-5-23(21)31-26)17-27-30-9-7-24(32-27)25-19-22(6-8-29-25)37-15-3-2-14-35;1-32-9-11-33(12-10-32)27(34)25-17-20-15-19(3-4-22(20)30-25)16-26-29-8-6-23(31-26)24-18-21(5-7-28-24)36-14-13-35-2/h2-10,15,17-19,34H,11-14,16,20H2,1H3;2-9,16,18-19,31,35H,10-15,17H2,1H3;3-8,15,17-18,30H,9-14,16H2,1-2H3/b;3-2+;
InChIKeyNATJFTWFZAPQOI-VQSZBRBVSA-N
XLogP9.92
TPSA304.07 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.77
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OC/C=C/CO)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCc6cccnc6)ccn5)n4)ccc3[nH]2)CC1.COCCOc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.
What is the InChIKey of [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?
The InChIKey is NATJFTWFZAPQOI-VQSZBRBVSA-N. The full InChI is InChI=1S/C30H29N7O2.C28H30N6O3.C27H30N6O3/c1-36-11-13-37(14-12-36)30(38)28-17-23-15-21(4-5-25(23)34-28)16-29-33-10-7-26(35-29)27-18-24(6-9-32-27)39-20-22-3-2-8-31-19-22;1-33-10-12-34(13-11-33)28(36)26-18-21-16-20(4-5-23(21)31-26)17-27-30-9-7-24(32-27)25-19-22(6-8-29-25)37-15-3-2-14-35;1-32-9-11-33(12-10-32)27(34)25-17-20-15-19(3-4-22(20)30-25)16-26-29-8-6-23(31-26)24-18-21(5-7-28-24)36-14-13-35-2/h2-10,15,17-19,34H,11-14,16,20H2,1H3;2-9,16,18-19,31,35H,10-15,17H2,1H3;3-8,15,17-18,30H,9-14,16H2,1-2H3/b;3-2+;.
What are the key properties of [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?
[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 has a molecular weight of 1504.77 g/mol, XLogP of 9.92, 23 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159726983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).