(5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C21H23Cl3N6O2 — CID 170403678

IUPAC(5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESC[C@@H](Nc1nc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)ncc1Cl)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H23Cl3N6O2/c1-12(13-8-14(22)10-15(23)9-13)26-19-16(24)11-25-21(28-19)30-6-4-29(5-7-30)20(32)17-2-3-18(31)27-17/h8-12,17H,2-7H2,1H3,(H,27,31)(H,25,26,28)/t12-,17-/m1/s1
InChIKeyHVJOLBJHEAUBQD-SJKOYZFVSA-N
MW497.81 g/mol
LogP3.54
Rot. Bonds5

About (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one

(5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 170403678) has the molecular formula C21H23Cl3N6O2 and a molecular weight of 497.81 g/mol. Its IUPAC name is (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID170403678
Molecular FormulaC21H23Cl3N6O2
Molecular Weight497.81 g/mol
Exact Mass496.09
IUPAC Name(5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESC[C@@H](Nc1nc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)ncc1Cl)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H23Cl3N6O2/c1-12(13-8-14(22)10-15(23)9-13)26-19-16(24)11-25-21(28-19)30-6-4-29(5-7-30)20(32)17-2-3-18(31)27-17/h8-12,17H,2-7H2,1H3,(H,27,31)(H,25,26,28)/t12-,17-/m1/s1
InChIKeyHVJOLBJHEAUBQD-SJKOYZFVSA-N
XLogP3.54
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

(5R)-5-[4-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methoxypyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 169253479
(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
CID 170405587
(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
CID 170309837
(4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 170405662
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 170404269
tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 169253434
(5R)-5-[4-(3-chloro-4-pyridinyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 84589800
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone
CID 170403838
(2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
CID 170310028
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 169253416
tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 169253274

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 170403678) is (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one is C[C@@H](Nc1nc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)ncc1Cl)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is HVJOLBJHEAUBQD-SJKOYZFVSA-N. The full InChI is InChI=1S/C21H23Cl3N6O2/c1-12(13-8-14(22)10-15(23)9-13)26-19-16(24)11-25-21(28-19)30-6-4-29(5-7-30)20(32)17-2-3-18(31)27-17/h8-12,17H,2-7H2,1H3,(H,27,31)(H,25,26,28)/t12-,17-/m1/s1.
What are the key properties of (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
(5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 497.81 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 170403678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).