5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole

C22H28ClN5O2 — CID 90646231

IUPAC5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole
SMILESCOc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccc(Cl)cc34)CC2)n1
InChIInChI=1S/C22H28ClN5O2/c1-29-20-14-21(30-2)26-22(25-20)28-11-9-27(10-12-28)8-4-3-5-16-15-24-19-7-6-17(23)13-18(16)19/h6-7,13-15,24H,3-5,8-12H2,1-2H3
InChIKeyJRRJYNKOYSIFTA-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.77
Rot. Bonds8

About 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole

5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole (PubChem CID 90646231) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole
PubChem CID90646231
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole
SMILESCOc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccc(Cl)cc34)CC2)n1
InChIInChI=1S/C22H28ClN5O2/c1-29-20-14-21(30-2)26-22(25-20)28-11-9-27(10-12-28)8-4-3-5-16-15-24-19-7-6-17(23)13-18(16)19/h6-7,13-15,24H,3-5,8-12H2,1-2H3
InChIKeyJRRJYNKOYSIFTA-UHFFFAOYSA-N
XLogP3.77
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dichlorophenyl)-N-(6-methoxypyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 67383145
4-(1-(2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl)piperidin-3-yl)-N-cyclopropylpyrimidin-2-amine
CID 44591260
8-Chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
CID 54586685
4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 56669806
6-chloro-1-pyrimidin-5-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 168284943
3-(4-(4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl)butyl)-5-fluoro-1H-indole
CID 90646232
3-(3-(4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl)propyl)-5-fluoro-1H-indole
CID 90646319
US10660877, Example 694
CID 134329316
5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine
CID 162663767
4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162666321
3-(4-(4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile
CID 90465837
5-Chloro-3-(3-(4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl)propyl)-1H-indole
CID 90646321

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole (CID 90646231) is 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole is COc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccc(Cl)cc34)CC2)n1.
What is the InChIKey of 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole?
The InChIKey is JRRJYNKOYSIFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-29-20-14-21(30-2)26-22(25-20)28-11-9-27(10-12-28)8-4-3-5-16-15-24-19-7-6-17(23)13-18(16)19/h6-7,13-15,24H,3-5,8-12H2,1-2H3.
What are the key properties of 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole?
5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole has a molecular weight of 429.95 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 90646231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).