3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole

C26H27F2N5 — CID 141464768

IUPAC3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
SMILESFc1ccc(-c2cnc(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)nc2)c(F)c1
InChIInChI=1S/C26H27F2N5/c27-21-8-9-22(24(28)15-21)20-17-30-26(31-18-20)33-13-11-32(12-14-33)10-4-3-5-19-16-29-25-7-2-1-6-23(19)25/h1-2,6-9,15-18,29H,3-5,10-14H2
InChIKeyNFROMPISQICTAW-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.05
Rot. Bonds7

About 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole

3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole (PubChem CID 141464768) has the molecular formula C26H27F2N5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
PubChem CID141464768
Molecular FormulaC26H27F2N5
Molecular Weight447.53 g/mol
Exact Mass447.22
IUPAC Name3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
SMILESFc1ccc(-c2cnc(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)nc2)c(F)c1
InChIInChI=1S/C26H27F2N5/c27-21-8-9-22(24(28)15-21)20-17-30-26(31-18-20)33-13-11-32(12-14-33)10-4-3-5-19-16-29-25-7-2-1-6-23(19)25/h1-2,6-9,15-18,29H,3-5,10-14H2
InChIKeyNFROMPISQICTAW-UHFFFAOYSA-N
XLogP5.05
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
CID 141464770
2-[2-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-oxazole
CID 155606108
ethane;3-[3-[4-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-1-yl]propyl]-1H-indole
CID 159917122
3-[4-[4-(5-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole
CID 135178455
N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide
CID 140880447
2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide
CID 140880444
5-fluoro-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-indole
CID 90469348
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
3-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 90469554
3-[4-[4-[4-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indole
CID 86678034
3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole
CID 10113204
3-[3-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
CID 7038412

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole (CID 141464768) is 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole is Fc1ccc(-c2cnc(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)nc2)c(F)c1.
What is the InChIKey of 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The InChIKey is NFROMPISQICTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5/c27-21-8-9-22(24(28)15-21)20-17-30-26(31-18-20)33-13-11-32(12-14-33)10-4-3-5-19-16-29-25-7-2-1-6-23(19)25/h1-2,6-9,15-18,29H,3-5,10-14H2.
What are the key properties of 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole has a molecular weight of 447.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 141464768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).