[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone

C22H28Cl3N7O — CID 170404269

IUPAC[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)N2CCN(c3ncc(Cl)c(N[C@H](C)c4ccc(Cl)cc4Cl)n3)CC2)C1
InChIInChI=1S/C22H28Cl3N7O/c1-14(17-4-3-15(23)11-18(17)24)28-20-19(25)12-27-21(29-20)30-7-9-31(10-8-30)22(33)32-6-5-16(13-32)26-2/h3-4,11-12,14,16,26H,5-10,13H2,1-2H3,(H,27,28,29)/t14-,16?/m1/s1
InChIKeyNZDJXJJJXDUNBE-IURRXHLWSA-N
MW512.87 g/mol
LogP4.15
Rot. Bonds5

About [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone

[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 170404269) has the molecular formula C22H28Cl3N7O and a molecular weight of 512.87 g/mol. Its IUPAC name is [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID170404269
Molecular FormulaC22H28Cl3N7O
Molecular Weight512.87 g/mol
Exact Mass511.14
IUPAC Name[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)N2CCN(c3ncc(Cl)c(N[C@H](C)c4ccc(Cl)cc4Cl)n3)CC2)C1
InChIInChI=1S/C22H28Cl3N7O/c1-14(17-4-3-15(23)11-18(17)24)28-20-19(25)12-27-21(29-20)30-7-9-31(10-8-30)22(33)32-6-5-16(13-32)26-2/h3-4,11-12,14,16,26H,5-10,13H2,1-2H3,(H,27,28,29)/t14-,16?/m1/s1
InChIKeyNZDJXJJJXDUNBE-IURRXHLWSA-N
XLogP4.15
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.87
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
CID 170405587
(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
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
[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
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine
CID 170309909
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
(5R)-5-[4-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methoxypyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 169253479
[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309918
[(3R,4S)-1-[4-[1-(2,4-dichlorophenyl)ethylamino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309925
3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid
CID 139344088

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)N2CCN(c3ncc(Cl)c(N[C@H](C)c4ccc(Cl)cc4Cl)n3)CC2)C1.
What is the InChIKey of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is NZDJXJJJXDUNBE-IURRXHLWSA-N. The full InChI is InChI=1S/C22H28Cl3N7O/c1-14(17-4-3-15(23)11-18(17)24)28-20-19(25)12-27-21(29-20)30-7-9-31(10-8-30)22(33)32-6-5-16(13-32)26-2/h3-4,11-12,14,16,26H,5-10,13H2,1-2H3,(H,27,28,29)/t14-,16?/m1/s1.
What are the key properties of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone?
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 512.87 g/mol, XLogP of 4.15, 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]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170404269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).