2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine

C24H30N6 — CID 45201583

IUPAC2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
SMILESc1ccc(N2CCN(C3CCCN(Cc4cccn4-c4ncccn4)C3)CC2)cc1
InChIInChI=1S/C24H30N6/c1-2-7-21(8-3-1)28-15-17-29(18-16-28)22-9-4-13-27(19-22)20-23-10-5-14-30(23)24-25-11-6-12-26-24/h1-3,5-8,10-12,14,22H,4,9,13,15-20H2
InChIKeyJZJOOTSJQWXPTR-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine

2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine (PubChem CID 45201583) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
PubChem CID45201583
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC Name2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
SMILESc1ccc(N2CCN(C3CCCN(Cc4cccn4-c4ncccn4)C3)CC2)cc1
InChIInChI=1S/C24H30N6/c1-2-7-21(8-3-1)28-15-17-29(18-16-28)22-9-4-13-27(19-22)20-23-10-5-14-30(23)24-25-11-6-12-26-24/h1-3,5-8,10-12,14,22H,4,9,13,15-20H2
InChIKeyJZJOOTSJQWXPTR-UHFFFAOYSA-N
XLogP3.05
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 29025981
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45206430
1-(4-fluorophenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 45195712
1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 45199090
(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 50965676
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
2-methyl-3-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]quinoxaline
CID 56703574
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
N-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45227733
1-phenyl-4-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]piperazine
CID 51636134
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
CID 92671940
2-[2-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 50972341

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine?
The IUPAC name of 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine (CID 45201583) is 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine.
What is the SMILES notation for 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine?
The canonical SMILES for 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine is c1ccc(N2CCN(C3CCCN(Cc4cccn4-c4ncccn4)C3)CC2)cc1.
What is the InChIKey of 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine?
The InChIKey is JZJOOTSJQWXPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6/c1-2-7-21(8-3-1)28-15-17-29(18-16-28)22-9-4-13-27(19-22)20-23-10-5-14-30(23)24-25-11-6-12-26-24/h1-3,5-8,10-12,14,22H,4,9,13,15-20H2.
What are the key properties of 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine?
2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine has a molecular weight of 402.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine is sourced from PubChem (CID 45201583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).