(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate

C23H29ClN6O2 — CID 67922259

IUPAC(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate
SMILESO=C(Oc1c(N2CCCC2)nc(N2CCCC2)nc1N1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN6O2/c24-18-7-5-17(6-8-18)22(31)32-19-20(28-11-1-2-12-28)26-23(30-13-3-4-14-30)27-21(19)29-15-9-25-10-16-29/h5-8,25H,1-4,9-16H2
InChIKeyPFGFYMWNFFZBHE-UHFFFAOYSA-N
MW456.98 g/mol
LogP2.96
Rot. Bonds5

About (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate

(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate (PubChem CID 67922259) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate
PubChem CID67922259
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate
SMILESO=C(Oc1c(N2CCCC2)nc(N2CCCC2)nc1N1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN6O2/c24-18-7-5-17(6-8-18)22(31)32-19-20(28-11-1-2-12-28)26-23(30-13-3-4-14-30)27-21(19)29-15-9-25-10-16-29/h5-8,25H,1-4,9-16H2
InChIKeyPFGFYMWNFFZBHE-UHFFFAOYSA-N
XLogP2.96
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-piperazin-1-yl-4,6-di(piperidin-1-yl)-1,3,5-triazine
CID 655485
4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide
CID 58865439
[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate
CID 54061833
6,7-dimethoxy-2-piperazin-1-yl-4-pyrrolidin-1-ylquinazoline
CID 137380754
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-piperidin-1-ylquinazoline
CID 25144879
6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-yl-8H-pteridin-7-one
CID 86616759
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-phenyl-6-piperazin-1-yl-1,3,5-triazine
CID 11561156
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
(4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate
CID 166485246
7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline
CID 10388412
1-(4-chlorophenyl)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyethanone
CID 95922805
(4-chlorophenyl)-[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050291

Frequently Asked Questions

What is the IUPAC name of (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate?
The IUPAC name of (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate (CID 67922259) is (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate.
What is the SMILES notation for (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate?
The canonical SMILES for (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate is O=C(Oc1c(N2CCCC2)nc(N2CCCC2)nc1N1CCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate?
The InChIKey is PFGFYMWNFFZBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c24-18-7-5-17(6-8-18)22(31)32-19-20(28-11-1-2-12-28)26-23(30-13-3-4-14-30)27-21(19)29-15-9-25-10-16-29/h5-8,25H,1-4,9-16H2.
What are the key properties of (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate?
(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate has a molecular weight of 456.98 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate is sourced from PubChem (CID 67922259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).