2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine

C18H22F2N6 — CID 166604877

IUPAC2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
SMILESFc1cncc(F)c1CN1CCN(c2nccc(N3CCCC3)n2)CC1
InChIInChI=1S/C18H22F2N6/c19-15-11-21-12-16(20)14(15)13-24-7-9-26(10-8-24)18-22-4-3-17(23-18)25-5-1-2-6-25/h3-4,11-12H,1-2,5-10,13H2
InChIKeyDPLDTIDJRMMLLQ-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.07
Rot. Bonds4

About 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine

2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine (PubChem CID 166604877) has the molecular formula C18H22F2N6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
PubChem CID166604877
Molecular FormulaC18H22F2N6
Molecular Weight360.41 g/mol
Exact Mass360.19
IUPAC Name2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
SMILESFc1cncc(F)c1CN1CCN(c2nccc(N3CCCC3)n2)CC1
InChIInChI=1S/C18H22F2N6/c19-15-11-21-12-16(20)14(15)13-24-7-9-26(10-8-24)18-22-4-3-17(23-18)25-5-1-2-6-25/h3-4,11-12H,1-2,5-10,13H2
InChIKeyDPLDTIDJRMMLLQ-UHFFFAOYSA-N
XLogP2.07
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine with MolForge

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Related Compounds

4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 166604849
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-N-ethylpyrimidin-4-amine
CID 166604798
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154580953
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 163345596
2-[4-(2-fluorophenyl)piperazin-1-yl]-4-piperidin-1-ylpyrimidine
CID 112884490
4-[4-(2-fluorophenyl)piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 112884673
2-(4-pyridin-4-ylpiperazin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 165432779
1-[[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]cyclobutan-1-ol
CID 163350972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine (CID 166604877) is 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine is Fc1cncc(F)c1CN1CCN(c2nccc(N3CCCC3)n2)CC1.
What is the InChIKey of 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The InChIKey is DPLDTIDJRMMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6/c19-15-11-21-12-16(20)14(15)13-24-7-9-26(10-8-24)18-22-4-3-17(23-18)25-5-1-2-6-25/h3-4,11-12H,1-2,5-10,13H2.
What are the key properties of 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine has a molecular weight of 360.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 166604877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).