5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine

C22H28Cl3N5O — CID 170309909

IUPAC5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine
SMILESCC(Nc1nc(N2CCC(O[C@H]3CCN(C)C3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H28Cl3N5O/c1-14(18-4-3-15(23)11-19(18)24)27-21-20(25)12-26-22(28-21)30-9-6-16(7-10-30)31-17-5-8-29(2)13-17/h3-4,11-12,14,16-17H,5-10,13H2,1-2H3,(H,26,27,28)/t14?,17-/m0/s1
InChIKeyKQXRMSNNQITBGX-JRZJBTRGSA-N
MW484.86 g/mol
LogP5.30
Rot. Bonds6

About 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine

5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine (PubChem CID 170309909) has the molecular formula C22H28Cl3N5O and a molecular weight of 484.86 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine
PubChem CID170309909
Molecular FormulaC22H28Cl3N5O
Molecular Weight484.86 g/mol
Exact Mass483.14
IUPAC Name5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine
SMILESCC(Nc1nc(N2CCC(O[C@H]3CCN(C)C3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H28Cl3N5O/c1-14(18-4-3-15(23)11-19(18)24)27-21-20(25)12-26-22(28-21)30-9-6-16(7-10-30)31-17-5-8-29(2)13-17/h3-4,11-12,14,16-17H,5-10,13H2,1-2H3,(H,26,27,28)/t14?,17-/m0/s1
InChIKeyKQXRMSNNQITBGX-JRZJBTRGSA-N
XLogP5.30
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 55.30
H-Bond Donors ≤ 51
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
[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 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 169253274
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine
CID 169253349
[(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-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 169233804
(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,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]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone
CID 170403838
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
(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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine (CID 170309909) is 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine is CC(Nc1nc(N2CCC(O[C@H]3CCN(C)C3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine?
The InChIKey is KQXRMSNNQITBGX-JRZJBTRGSA-N. The full InChI is InChI=1S/C22H28Cl3N5O/c1-14(18-4-3-15(23)11-19(18)24)27-21-20(25)12-26-22(28-21)30-9-6-16(7-10-30)31-17-5-8-29(2)13-17/h3-4,11-12,14,16-17H,5-10,13H2,1-2H3,(H,26,27,28)/t14?,17-/m0/s1.
What are the key properties of 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine?
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine has a molecular weight of 484.86 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 170309909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).