[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C22H27Cl3N6O — CID 169253416

IUPAC[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESCc1nc(N2CCN(C(=O)[C@H]3CCCN3)CC2)nc(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C22H27Cl3N6O/c1-13(16-6-5-15(23)12-17(16)24)27-20-19(25)14(2)28-22(29-20)31-10-8-30(9-11-31)21(32)18-4-3-7-26-18/h5-6,12-13,18,26H,3-4,7-11H2,1-2H3,(H,27,28,29)/t13-,18-/m1/s1
InChIKeyIOEIGJGAZYEPCK-FZKQIMNGSA-N
MW497.86 g/mol
LogP4.32
Rot. Bonds5

About [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 169253416) has the molecular formula C22H27Cl3N6O and a molecular weight of 497.86 g/mol. Its IUPAC name is [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID169253416
Molecular FormulaC22H27Cl3N6O
Molecular Weight497.86 g/mol
Exact Mass496.13
IUPAC Name[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESCc1nc(N2CCN(C(=O)[C@H]3CCCN3)CC2)nc(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C22H27Cl3N6O/c1-13(16-6-5-15(23)12-17(16)24)27-20-19(25)14(2)28-22(29-20)31-10-8-30(9-11-31)21(32)18-4-3-7-26-18/h5-6,12-13,18,26H,3-4,7-11H2,1-2H3,(H,27,28,29)/t13-,18-/m1/s1
InChIKeyIOEIGJGAZYEPCK-FZKQIMNGSA-N
XLogP4.32
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.86
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 170310020
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 170166724
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883
2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid
CID 169290073
(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
CID 170309837
(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
CID 170405587
(5R)-5-[4-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methoxypyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 169253479
tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate
CID 175938357
N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide
CID 170310195
[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
(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
5-chloro-4-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 164838647

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [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) is [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is Cc1nc(N2CCN(C(=O)[C@H]3CCCN3)CC2)nc(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl.
What is the InChIKey of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is IOEIGJGAZYEPCK-FZKQIMNGSA-N. The full InChI is InChI=1S/C22H27Cl3N6O/c1-13(16-6-5-15(23)12-17(16)24)27-20-19(25)14(2)28-22(29-20)31-10-8-30(9-11-31)21(32)18-4-3-7-26-18/h5-6,12-13,18,26H,3-4,7-11H2,1-2H3,(H,27,28,29)/t13-,18-/m1/s1.
What are the key properties of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 497.86 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 169253416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).