2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C21H31ClN6O2 — CID 86890839

IUPAC2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(C(=O)c2nc(N3CCCC3)ncc2Cl)CC1
InChIInChI=1S/C21H31ClN6O2/c1-16(19(29)26-7-3-2-4-8-26)25-11-13-27(14-12-25)20(30)18-17(22)15-23-21(24-18)28-9-5-6-10-28/h15-16H,2-14H2,1H3
InChIKeyVVSIOFOPEIBRTO-UHFFFAOYSA-N
MW434.97 g/mol
LogP1.89
Rot. Bonds4

About 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 86890839) has the molecular formula C21H31ClN6O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID86890839
Molecular FormulaC21H31ClN6O2
Molecular Weight434.97 g/mol
Exact Mass434.22
IUPAC Name2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(C(=O)c2nc(N3CCCC3)ncc2Cl)CC1
InChIInChI=1S/C21H31ClN6O2/c1-16(19(29)26-7-3-2-4-8-26)25-11-13-27(14-12-25)20(30)18-17(22)15-23-21(24-18)28-9-5-6-10-28/h15-16H,2-14H2,1H3
InChIKeyVVSIOFOPEIBRTO-UHFFFAOYSA-N
XLogP1.89
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
CID 62021698
1-(5-chloro-2-piperidin-1-ylpyrimidine-4-carbonyl)pyrrolidine-3-carboxamide
CID 56797170
5-chloro-N-methyl-N-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 78888212
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 87001091
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905577
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 136528816
2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
CID 84679906
N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide
CID 52539420
5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 86968037
2-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890840
2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 136563355
5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 51116278

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 86890839) is 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is CC(C(=O)N1CCCCC1)N1CCN(C(=O)c2nc(N3CCCC3)ncc2Cl)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is VVSIOFOPEIBRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O2/c1-16(19(29)26-7-3-2-4-8-26)25-11-13-27(14-12-25)20(30)18-17(22)15-23-21(24-18)28-9-5-6-10-28/h15-16H,2-14H2,1H3.
What are the key properties of 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 434.97 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 86890839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).