5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine

C32H44FN7 — CID 23030969

IUPAC5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine
SMILESCC(C)N1CCN(C(CN2CCN(CCCc3cnc(N)nc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H44FN7/c1-25(2)39-19-21-40(22-20-39)30(26-10-12-29(33)13-11-26)24-38-17-15-37(16-18-38)14-6-9-28-23-35-32(34)36-31(28)27-7-4-3-5-8-27/h3-5,7-8,10-13,23,25,30H,6,9,14-22,24H2,1-2H3,(H2,34,35,36)
InChIKeyPFLMDAKVJYEARO-UHFFFAOYSA-N
MW545.75 g/mol
LogP4.18
Rot. Bonds10

About 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine

5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine (PubChem CID 23030969) has the molecular formula C32H44FN7 and a molecular weight of 545.75 g/mol. Its IUPAC name is 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine
PubChem CID23030969
Molecular FormulaC32H44FN7
Molecular Weight545.75 g/mol
Exact Mass545.36
IUPAC Name5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine
SMILESCC(C)N1CCN(C(CN2CCN(CCCc3cnc(N)nc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H44FN7/c1-25(2)39-19-21-40(22-20-39)30(26-10-12-29(33)13-11-26)24-38-17-15-37(16-18-38)14-6-9-28-23-35-32(34)36-31(28)27-7-4-3-5-8-27/h3-5,7-8,10-13,23,25,30H,6,9,14-22,24H2,1-2H3,(H2,34,35,36)
InChIKeyPFLMDAKVJYEARO-UHFFFAOYSA-N
XLogP4.18
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(4-fluorophenyl)-2-[4-(3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
CID 44528908
4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline
CID 22318643
4-phenyl-5-(3-piperazin-1-ylpropyl)pyrimidine
CID 141070754
(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 97301223
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine
CID 19982248
1-[2-(4-fluorophenyl)ethyl]-4-[5-(4-fluorophenyl)-1-phenylpentyl]piperazine
CID 138460070
3-[3-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
CID 7038412
1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine
CID 66546682
2-(2-amino-4-phenylpyrimidin-5-yl)acetic acid
CID 123695690
6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89446612
1-pentylpiperazine;quinazolin-2-amine
CID 175024376
2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine
CID 19982247

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine?
The IUPAC name of 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine (CID 23030969) is 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine.
What is the SMILES notation for 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine?
The canonical SMILES for 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine is CC(C)N1CCN(C(CN2CCN(CCCc3cnc(N)nc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.
What is the InChIKey of 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine?
The InChIKey is PFLMDAKVJYEARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN7/c1-25(2)39-19-21-40(22-20-39)30(26-10-12-29(33)13-11-26)24-38-17-15-37(16-18-38)14-6-9-28-23-35-32(34)36-31(28)27-7-4-3-5-8-27/h3-5,7-8,10-13,23,25,30H,6,9,14-22,24H2,1-2H3,(H2,34,35,36).
What are the key properties of 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine?
5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine has a molecular weight of 545.75 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]-4-phenylpyrimidin-2-amine is sourced from PubChem (CID 23030969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).