4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine

C22H31N7 — CID 134136688

IUPAC4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
SMILESc1cncc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C22H31N7/c1-2-9-27(8-1)20-16-21(25-22(24-20)29-10-3-4-11-29)28-14-12-26(13-15-28)18-19-6-5-7-23-17-19/h5-7,16-17H,1-4,8-15,18H2
InChIKeyADCRWKOZMQLEEC-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.39
Rot. Bonds5

About 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine

4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine (PubChem CID 134136688) has the molecular formula C22H31N7 and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
PubChem CID134136688
Molecular FormulaC22H31N7
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC Name4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
SMILESc1cncc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C22H31N7/c1-2-9-27(8-1)20-16-21(25-22(24-20)29-10-3-4-11-29)28-14-12-26(13-15-28)18-19-6-5-7-23-17-19/h5-7,16-17H,1-4,8-15,18H2
InChIKeyADCRWKOZMQLEEC-UHFFFAOYSA-N
XLogP2.39
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine (CID 134136688) is 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine is c1cncc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)c1.
What is the InChIKey of 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine?
The InChIKey is ADCRWKOZMQLEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7/c1-2-9-27(8-1)20-16-21(25-22(24-20)29-10-3-4-11-29)28-14-12-26(13-15-28)18-19-6-5-7-23-17-19/h5-7,16-17H,1-4,8-15,18H2.
What are the key properties of 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine?
4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine has a molecular weight of 393.54 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 134136688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).