1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole

C48H60N10OS — CID 158375717

IUPAC1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole
SMILESCCCCCn1cc2ccccc2n1.CCCCCn1ncc2ccccc21.CCc1cc2c(N3CCN(C(=O)CCCCn4ncc5ccccc54)CC3)ncnc2s1
InChIInChI=1S/C24H28N6OS.2C12H16N2/c1-2-19-15-20-23(25-17-26-24(20)32-19)29-13-11-28(12-14-29)22(31)9-5-6-10-30-21-8-4-3-7-18(21)16-27-30;1-2-3-6-9-14-10-11-7-4-5-8-12(11)13-14;1-2-3-6-9-14-12-8-5-4-7-11(12)10-13-14/h3-4,7-8,15-17H,2,5-6,9-14H2,1H3;2*4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyGVDYJLRNKKFIJN-UHFFFAOYSA-N
MW825.14 g/mol
LogP10.58
Rot. Bonds15

About 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole (PubChem CID 158375717) has the molecular formula C48H60N10OS and a molecular weight of 825.14 g/mol. Its IUPAC name is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole.

Molecular Properties

Compound Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole
PubChem CID158375717
Molecular FormulaC48H60N10OS
Molecular Weight825.14 g/mol
Exact Mass824.47
IUPAC Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole
SMILESCCCCCn1cc2ccccc2n1.CCCCCn1ncc2ccccc21.CCc1cc2c(N3CCN(C(=O)CCCCn4ncc5ccccc54)CC3)ncnc2s1
InChIInChI=1S/C24H28N6OS.2C12H16N2/c1-2-19-15-20-23(25-17-26-24(20)32-19)29-13-11-28(12-14-29)22(31)9-5-6-10-30-21-8-4-3-7-18(21)16-27-30;1-2-3-6-9-14-10-11-7-4-5-8-12(11)13-14;1-2-3-6-9-14-12-8-5-4-7-11(12)10-13-14/h3-4,7-8,15-17H,2,5-6,9-14H2,1H3;2*4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyGVDYJLRNKKFIJN-UHFFFAOYSA-N
XLogP10.58
TPSA102.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.14
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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US10487092, Example 41
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US10487092, Example 40
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2-[11-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
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CID 59380470
2-[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 59380472

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole?
The IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole (CID 158375717) is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole.
What is the SMILES notation for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole?
The canonical SMILES for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole is CCCCCn1cc2ccccc2n1.CCCCCn1ncc2ccccc21.CCc1cc2c(N3CCN(C(=O)CCCCn4ncc5ccccc54)CC3)ncnc2s1.
What is the InChIKey of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole?
The InChIKey is GVDYJLRNKKFIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS.2C12H16N2/c1-2-19-15-20-23(25-17-26-24(20)32-19)29-13-11-28(12-14-29)22(31)9-5-6-10-30-21-8-4-3-7-18(21)16-27-30;1-2-3-6-9-14-10-11-7-4-5-8-12(11)13-14;1-2-3-6-9-14-12-8-5-4-7-11(12)10-13-14/h3-4,7-8,15-17H,2,5-6,9-14H2,1H3;2*4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole?
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole has a molecular weight of 825.14 g/mol, XLogP of 10.58, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole is sourced from PubChem (CID 158375717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).