tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate

C27H36Cl3N5O2 — CID 169253274

IUPACtert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESC[C@@H](Nc1nc(N2CCC(C3CCCN(C(=O)OC(C)(C)C)C3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H36Cl3N5O2/c1-17(21-8-7-20(28)14-22(21)29)32-24-23(30)15-31-25(33-24)34-12-9-18(10-13-34)19-6-5-11-35(16-19)26(36)37-27(2,3)4/h7-8,14-15,17-19H,5-6,9-13,16H2,1-4H3,(H,31,32,33)/t17-,19?/m1/s1
InChIKeyOGNDLNSHGGRVEF-DUSLRRAJSA-N
MW568.98 g/mol
LogP7.47
Rot. Bonds5

About tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 169253274) has the molecular formula C27H36Cl3N5O2 and a molecular weight of 568.98 g/mol. Its IUPAC name is tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID169253274
Molecular FormulaC27H36Cl3N5O2
Molecular Weight568.98 g/mol
Exact Mass567.19
IUPAC Nametert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESC[C@@H](Nc1nc(N2CCC(C3CCCN(C(=O)OC(C)(C)C)C3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H36Cl3N5O2/c1-17(21-8-7-20(28)14-22(21)29)32-24-23(30)15-31-25(33-24)34-12-9-18(10-13-34)19-6-5-11-35(16-19)26(36)37-27(2,3)4/h7-8,14-15,17-19H,5-6,9-13,16H2,1-4H3,(H,31,32,33)/t17-,19?/m1/s1
InChIKeyOGNDLNSHGGRVEF-DUSLRRAJSA-N
XLogP7.47
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
[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
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
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-[[(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
3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 170287114
(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
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
3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 170287378
tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate
CID 134324858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate is C[C@@H](Nc1nc(N2CCC(C3CCCN(C(=O)OC(C)(C)C)C3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is OGNDLNSHGGRVEF-DUSLRRAJSA-N. The full InChI is InChI=1S/C27H36Cl3N5O2/c1-17(21-8-7-20(28)14-22(21)29)32-24-23(30)15-31-25(33-24)34-12-9-18(10-13-34)19-6-5-11-35(16-19)26(36)37-27(2,3)4/h7-8,14-15,17-19H,5-6,9-13,16H2,1-4H3,(H,31,32,33)/t17-,19?/m1/s1.
What are the key properties of tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 568.98 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169253274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).