5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride

C22H28Cl5N5 — CID 169253305

IUPAC5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride
SMILESC[C@@H](Nc1nc(C2=CCN(C3CCCNC3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C22H26Cl3N5.2ClH/c1-14(18-5-4-16(23)11-19(18)24)28-22-20(25)13-27-21(29-22)15-6-9-30(10-7-15)17-3-2-8-26-12-17;;/h4-6,11,13-14,17,26H,2-3,7-10,12H2,1H3,(H,27,28,29);2*1H/t14-,17?;;/m1../s1
InChIKeyNTHJXFWOMKHRIK-XYZFRVFISA-N
MW539.77 g/mol
LogP6.29
Rot. Bonds5

About 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride

5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride (PubChem CID 169253305) has the molecular formula C22H28Cl5N5 and a molecular weight of 539.77 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride
PubChem CID169253305
Molecular FormulaC22H28Cl5N5
Molecular Weight539.77 g/mol
Exact Mass537.08
IUPAC Name5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride
SMILESC[C@@H](Nc1nc(C2=CCN(C3CCCNC3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C22H26Cl3N5.2ClH/c1-14(18-5-4-16(23)11-19(18)24)28-22-20(25)13-27-21(29-22)15-6-9-30(10-7-15)17-3-2-8-26-12-17;;/h4-6,11,13-14,17,26H,2-3,7-10,12H2,1H3,(H,27,28,29);2*1H/t14-,17?;;/m1../s1
InChIKeyNTHJXFWOMKHRIK-XYZFRVFISA-N
XLogP6.29
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol
CID 170403653
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[1-[(3S)-piperidin-3-yl]piperidin-4-yl]aniline
CID 86689044
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline
CID 71582553
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 170166724
2-[(3S)-3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid
CID 71582622
(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
CID 170405587
6-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-(2,4-dichlorophenyl)ethyl]benzimidazole
CID 78120801
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine
CID 170309909
4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one
CID 169253475
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
[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
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine
CID 169253349

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride (CID 169253305) is 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride is C[C@@H](Nc1nc(C2=CCN(C3CCCNC3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.Cl.Cl.
What is the InChIKey of 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride?
The InChIKey is NTHJXFWOMKHRIK-XYZFRVFISA-N. The full InChI is InChI=1S/C22H26Cl3N5.2ClH/c1-14(18-5-4-16(23)11-19(18)24)28-22-20(25)13-27-21(29-22)15-6-9-30(10-7-15)17-3-2-8-26-12-17;;/h4-6,11,13-14,17,26H,2-3,7-10,12H2,1H3,(H,27,28,29);2*1H/t14-,17?;;/m1../s1.
What are the key properties of 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride?
5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride has a molecular weight of 539.77 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 169253305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).